@article {ISI:000270186500047,
	title = {Influence of oxygenation on the reactivity of ruthenium-thiolato bonds in arene anticancer complexes: insights from XAS and DFT.},
	journal = {J. Am. Chem. Soc.},
	volume = {131},
	number = {37},
	year = {2009},
	month = {sep},
	pages = {13355{\textendash}61},
	publisher = {American Chemical Society},
	abstract = {Thiolate ligand oxygenation is believed to activate cytotoxic half-sandwich [(eta(6)-arene)Ru(en)(SR)](+) complexes toward DNA binding. We have made detailed comparisons of the nature of the Ru-S bond in the parent thiolato complexes and mono- (sulfenato) and bis- (sulfinato) oxygenated species including the influence of substituents on the sulfur and arene. Sulfur K-edge XAS indicates that S(3p) donation into the Ru(4d) manifold depends strongly on the oxidation state of the sulfur atom, whereas Ru K-edge data suggest little change at the metal center. DFT results are in agreement with the experimental data and allow a more detailed analysis of the electronic contributions to the Ru-S bond. Overall, the total ligand charge donation to the metal center remains essentially unchanged upon ligand oxygenation, but the origin of the donation differs markedly. In sulfenato complexes, the terminal oxo group makes a large contribution to charge donation and even small electronic changes in the thiolato complexes are amplified upon ligand oxygenation, an observation which carries direct implications for the biological activity of this family of complexes. Details of Ru-S bonding in the mono-oxygenated complexes suggest that these should be most susceptible to ligand exchange, yet only if protonation of the terminal oxo group can occur. The potential consequences of these results for biological activation are discussed.},
	keywords = {Antineoplastic Agents, Antineoplastic Agents: chemical synthesis, Antineoplastic Agents: chemistry, Antineoplastic Agents: metabolism, AROMATIC, Aromatic: chemistry, DFT, DNA, DNA: metabolism, Drug Design, ELECTRONS, HYDROCARBONS, LIGANDS, metal-based drugs, models, MOLECULAR, Molecular Conformation, ORGANOMETALLIC COMPOUNDS, Organometallic Compounds: chemical synthesis, Organometallic Compounds: chemistry, Organometallic Compounds: metabolism, OXYGEN, Oxygen: chemistry, quantum theory, ruthenium, Ruthenium: chemistry, Spectrum Analysis, Sulfhydryl Compounds, Sulfhydryl Compounds: chemistry, X-Rays, XAS},
	issn = {1520-5126},
	doi = {10.1021/ja903405z},
	url = {http://www.ncbi.nlm.nih.gov/pubmed/19719101 http://dx.doi.org/10.1021/ja903405z},
	author = {Sriskandakumar, Thamayanthy and Petzold, Holm and Bruijnincx, Pieter C A and Habtemariam, Abraha and Sadler, Peter J and Kennepohl, Pierre}
}
@article {ISI:000254173600010,
	title = {N-heterocyclic carbene complexes of Rh: reaction with dioxygen without oxidation.},
	journal = {J. Am. Chem. Soc.},
	volume = {130},
	number = {12},
	year = {2008},
	month = {mar},
	pages = {3724{\textendash}5},
	abstract = {The reaction of oxygen with rhodium complexes containing N-heterocyclic carbenes was found to give dioxygen complexes with rare square planar geometries and unusually short O-O bond lengths. Analysis of the bonding in these complexes by Rh L-edge X-ray absorption spectroscopy (XAS), Raman spectroscopy, and DFT calculations provides evidence for a bonding model in which singlet oxygen is bound to a Rh(I) d8 metal complex, rather than the more common Rh(III) d6 peroxo species with octahedral geometry and O-O bond lengths in the 1.4-1.5 A range.},
	keywords = {chemical, DFT, dioxygen complexes, Heterocyclic Compounds, Heterocyclic Compounds: chemistry, METHANE, Methane: analogs \& derivatives, Methane: chemistry, models, MOLECULAR, molecular structure, ORGANOMETALLIC COMPOUNDS, Organometallic Compounds: chemical synthesis, Organometallic Compounds: chemistry, OXYGEN, Oxygen: chemistry, rhodium, Rhodium: chemistry, SPECTROMETRY, X-Ray Emission, X-Ray Emission: methods, XAS},
	issn = {1520-5126},
	doi = {10.1021/ja7108213},
	url = {http://www.ncbi.nlm.nih.gov/pubmed/18321109},
	author = {Praetorius, Jeremy M and Allen, Daryl P and Wang, Ruiyao and Webb, Jonathan D and Grein, Friedrich and Kennepohl, Pierre and Crudden, Cathleen M}
}
@article {1466,
	title = {Ozonization at the vacancy defect site of the single-walled carbon nanotube},
	journal = {J. Phys. Chem. B},
	volume = {110},
	number = {26},
	year = {2006},
	note = {ISI Document Delivery No.: 058DSTimes Cited: 11Cited Reference Count: 52},
	month = {Jul},
	pages = {13037-13044},
	type = {Article},
	abstract = {<p>The ozonization at the vacancy defect site of the single-walled carbon nanotube has been studied by static quantum mechanics and atom-centered density matrix propagation based ab initio molecular dynamics within a two-layered ONIOM approach. Among five different reaction pathways at the vacancy defect, the reaction involving the unsaturated active carbon atom is the most probable pathway, where ozone undergoes fast dissociation at the active carbon atom at 300 K. Complementary to the experiments, our work provides a microscopic understanding of the ozonization at the vacancy defect site of the single-walled carbon nanotube.</p>},
	keywords = {AB-INITIO, DENSITY-MATRIX, ETHYLENE, FULLERENE, GAUSSIAN-ORBITALS, INITIO MOLECULAR-DYNAMICS, MECHANICS, OXYGEN, OZONE ADSORPTION, SIDEWALLS},
	isbn = {1520-6106},
	url = {<Go to ISI>://000238645700035},
	author = {Liu, L. V. and Tian, W. Q. and Y. A. Wang*}
}
@article {533,
	title = {Structure determination of Cu(410)-O using X-ray diffraction and DFT calculations},
	journal = {Surface Science},
	volume = {516},
	number = {1-2},
	year = {2002},
	note = {ISI Document Delivery No.: 594AQTimes Cited: 12Cited Reference Count: 52},
	month = {Sep},
	pages = {16-32},
	type = {Article},
	abstract = {The Cu(4 1 0)-O surface, involving a 0.5 monolayer (ML) coverage of oxygen, is known to be extremely stable and a range of Cu(1 0 0) vicinal. surfaces facet to (4 1 0) in the presence of adsorbed oxygen. A new surface X-ray diffraction investigation of this surface has been conducted to determine its structure, and the detailed structural parameter values obtained are compared with the results of a density functional theory (DFT) calculation. The results show that the metal structure is unreconstructed, with the oxygen forming an overlayer with 0.25 ML O atoms at near-colinear step-edge sites and 0.25 NIL O atoms at mid-terrace hollow sites, approximately 0.6 Angstrom above the terraces. The large number of independent structural parameters potentially relevant to this vicinal surface presents a significant challenge for unique structural optimisation, but various missing row reconstruction models can be clearly excluded. Two detailed structural solutions are identified which give equally acceptable fits to the X-ray diffraction data after imposition of a Lennard-Jones penalty factor. These models differ especially in the O positions, but one is found to be more favoured by comparison with the results of the DFT calculations, and by considerations based on bond lengths and valence. Substantial relaxations from the bulk metal positions occur for the outermost Cu atoms; the ability of the vicinal surface to relax in this way may help to account for its stability compared with the missing row reconstruction induced by oxygen chemisorption on the Cu(1 0 0) surface. (C) 2002 Elsevier Science B.V. All rights reserved.},
	keywords = {ADSORPTION, and, and topography, chemisorption, copper, CU(100), DETERMINATION, DIFFRACTION, ENERGY ION-SCATTERING, INITIO MOLECULAR-DYNAMICS, MISSING-ROW, MORPHOLOGY, OXYGEN, OXYGEN-INDUCED RECONSTRUCTION, RECONSTRUCTION, reflection, relaxation and reconstruction, roughness, SCANNING-TUNNELING-MICROSCOPY, SURFACE, surface structure, SURFACE-STRUCTURE, SURFACES, VICINAL COPPER SURFACES, vicinal single crystal, WAVE BASIS-SET, X-ray scattering},
	isbn = {0039-6028},
	url = {<Go to ISI>://000178027000003},
	author = {Vlieg, E. and Driver, S. M. and Goedtkindt, P. and Knight, P. J. and Liu, W. and Ludecke, J. and Mitchell, K. A. R. and Murashov, V. and Robinson, I. K. and de Vries, S. A. and Woodruff, D. P.}
}
@article {5182,
	title = {A structural refinement with LEED for the Pd(100)-(root 5 x root 5)R27 degrees-O surface},
	journal = {Surface Science},
	volume = {494},
	number = {3},
	year = {2001},
	note = {ISI Document Delivery No.: 501BUTimes Cited: 22Cited Reference Count: 9},
	month = {Dec},
	pages = {L799-L804},
	type = {Letter},
	abstract = {The re-analysis with LEED for the Pd(1 0 0)-(root5 x root5)R27 degrees -O surface structure confirms the basic model, reported previously by Vu et al. [Surf. Sci. 318 (1994) 129], in which a PdO(0 0 1) overlayer is stacked on to the Pd(1 0 0) surface. The refinement reduces the Pendry R-factor to 0.306, from 0.44 in the earlier study, and the detailed structure at the metal-oxide interface shows evidence for a balancing of interactions compared with requirements for the oxide and metal separately. Pd atoms in the oxide layer have a corrugation estimated at 0.20 Angstrom, and the binding of this layer to the metal induces a substantial rumpling in the interface region, which covers especially the first and second metallic layers with corrugations of 0.45 and 0.15 Angstrom respectively. (C) 2001 Elsevier Science B.V. All rights reserved.},
	keywords = {CRYSTAL SURFACES, LOW INDEX SINGLE, OXYGEN, palladium low energy electron diffraction (LEED), SURFACE RELAXATION AND RECONSTRUCTION},
	isbn = {0039-6028},
	url = {<Go to ISI>://000172663800002},
	author = {Saidy, M. and Warren, O. L. and Thiel, P. A. and Mitchell, K. A. R.}
}
@article {4733,
	title = {Organometallic oxides: preparation of the cluster [(eta-C5Me5)Mo](4)O-7 by reduction of [(eta-C5Me5)MoCl(O)](2)(mu-O) or (eta-C5Me5)MoCl2(O)},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {78},
	number = {3},
	year = {2000},
	note = {ISI Document Delivery No.: 296TVTimes Cited: 5Cited Reference Count: 63},
	month = {Mar},
	pages = {383-394},
	type = {Article},
	abstract = {Reduction of [(eta-C5Me5)MoCl(O)](2)(mu-O) or (eta-C5Me5)MoCl2(O) with sodium or magnesium amalgam, magnesium turnings, or tributyltin hydride produced [(eta-C5Me5)Mo](4)O-7, with [(eta-C5Me5)Mo(O)(mu-O)](2) as a co-product. [(eta-C5Me5)Mo](4)O-7 was characterized by X-ray diffraction, mass spectrometry, H-1 NMR and IR spectroscopies, and magnetism. Crystals of [(eta-C5Me5)Mo](4)O-7 contained a tetrahedral [(eta-C5Me5)Mo](4) unit (Mo-Mo = 2.909 (3) Angstrom) with the Mo4O7 core having the structure Mo-4(mu(2)-O(b))(3)(mu(2)-O(c))(3)(mu(3)-O(a)) (3). Microcrystalline samples of [(eta-C5Me5)Mo](4)O-7 were paramagnetic over the temperature range 2-300 K, with an effective moment of 1.26 mu(B) at 300 K. [(eta-C5Me5)Mo](4)O-7 was also paramagnetic in chloroform solution, over the temperature range 223-298 K, with an effective moment of 1.43 mu(B) at 298 K. The H-1 NMR spectrum showed a broad resonance at 16.3 ppm (delta nu(1/2) = 113 Hz) and two narrow resonances at 1.89 ppm and 1.69 ppm (delta nu(1/2) = 5 Hz). The magnetism and NMR spectra showed that [(eta-C5Me5)Mo](4)O-7 existed in two forms which were in equilibrium in solution. One form was paramagnetic (S = 1), with the Mo4O7 core having the geometry 3, and the other was diamagnetic (S = 0), with the Mo4O7 core having the geometry 4.},
	keywords = {CARBONYL-COMPLEXES, CHARGE-TRANSFER SALTS, CLUSTER, CRYSTAL-STRUCTURES, CYCLOPENTADIENYL, ELECTRONIC-STRUCTURE, MOLECULAR-STRUCTURE, MOLYBDENUM, OXIDATION, OXIDE, OXO, OXYGEN, paramagnetism, X-RAY},
	isbn = {0008-4042},
	url = {<Go to ISI>://000086043200009},
	author = {Bottomley, F. and Sanchez, V. and Thompson, R. C. and Womiloju, O. O. and Xu, Z. Q.}
}
@article {4666,
	title = {An analysis of O-H interaction potentials, O-H and O-D collision cross sections, and vibrational states},
	journal = {Planetary and Space Science},
	volume = {47},
	number = {1-2},
	year = {1999},
	note = {ISI Document Delivery No.: 179JTTimes Cited: 3Cited Reference Count: 29},
	month = {Jan-Feb},
	pages = {163-174},
	type = {Article},
	abstract = {A detailed comparison of recently published OH, X(2)Pi, (2)Sigma(-), (4)Pi and (4)Sigma(-) potentials is carried out. These potential functions are important in the accurate determination of O-H and O-D collision cross sections. The isotope effect in the O-H and O-D cross sections plays an important role in the enhanced nonthermal escape of H and D from Mars and Venus. The quantum mechanical elastic scattering cross sections for O-H and O-D collisions are determined with a set of potentials which are constructed with a new interpolation of the short range tabulated potentials and the long range asymptotic behaviour. The important role of the asymptotic radial variation of the potential functions in the determination of the elastic cross sections is studied in detail with a semiclassical analysis, and a comparison is made with previous calculations. The vibrational energies for several different X(2)Pi bound potential functions for OH are also calculated and compared with published results. (C) 1999 Published by Elsevier Science Ltd. All rights reserved.},
	keywords = {DISCRETIZATION METHOD QDM, ENERGY, HYDROGEN, MODEL, MOLECULE, OXYGEN, VENUS},
	isbn = {0032-0633},
	url = {<Go to ISI>://000079324100017},
	author = {Shizgal, B. D.}
}
@article {4403,
	title = {SIMS studies of the effect of H at interfaces formed by oxidized zirconium},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {76},
	number = {12},
	year = {1998},
	note = {ISI Document Delivery No.: 180RKTimes Cited: 2Cited Reference Count: 13},
	month = {Dec},
	pages = {1796-1799},
	type = {Article},
	abstract = {Secondary ion mass spectrometry (SIMS) has been used to guide the search for an oxidation procedure that can produce a thin and relatively sharp oxide layer on macroscopic zirconium. A new preparation based on dip coating in H2O2 solution is indicated to be suitable for this purpose. SIMS further indicates that the oxide interface, for such a prepared sample, shows substantial degradation when it is heated in H-2 gas at 300 degrees C. The presence of H appears to facilitate O migration into the metallic region, an observation that supplements those made previously on oxidized thin-film samples of zirconium prepared by deposition under ultrahigh-vacuum conditions.},
	keywords = {electron, GROWTH, HYDROGEN, interfacial reactivity, OXIDATION, OXIDE, oxidized, OXYGEN, secondary ion mass spectrometry, SURFACES, THIN-FILMS, XPS INVESTIGATIONS, ZIRCONIUM, ZR(0001)},
	isbn = {0008-4042},
	url = {<Go to ISI>://000079398800002},
	author = {Shimizu, K. and Flinn, B. J. and Wong, P. C. and Mitchell, K. A. R.}
}
@article {4151,
	title = {LEED crystallographic analysis for the structure formed by 2 ML of O at the Zr(0001) surface},
	journal = {Surface Science},
	volume = {380},
	number = {2-3},
	year = {1997},
	note = {ISI Document Delivery No.: XF843Times Cited: 17Cited Reference Count: 29},
	month = {May},
	pages = {540-547},
	type = {Article},
	abstract = {A tensor LEED analysis is reported for the Zr(0001)-(1 x 1)-O surface which involves oxygen at a total coverage of 2 monolayers. The structure is indicated to have two layers of O: one forms an overlayer in which the O atoms bond to hollow sites of three-fold coordination on the regular metal surface. while the other laver has the O atoms in tetrahedral hole sires between the first and second metal layers. The stacking sequence, designated as (C)B(A)AB, corresponds to the first three layers of anion-terminated cubic ZrO2, although some lateral compression is needed for superposition on the regular hcp Zr structure. The absorption of O in the tetrahedral holes results in a significant expansion in the first-to-second Zr-Zr interlayer spacing to about 3.44 Angstrom from the bulk vaue of 2.57 Angstrom. The O-Zr bond lengths are estimated to equal 2.07 Angstrom for the overlayer O atoms, and 2.21 Angstrom for the O atoms in tetrahedral hole sites, Comparisons are made with the structures of the corresponding 0.5 and 1 ML surfaces formed by the O/Zr(0001) system. (C) 1997 Elsevier Science B.V.},
	keywords = {ENERGY-ELECTRON-DIFFRACTION, GROWTH, LEED crystallography, low index single crystal surface, OXIDE THIN-FILMS, OXYGEN, SINGLE-CRYSTAL SURFACES, STRUCTURE, SURFACE, ZIRCONIUM},
	isbn = {0039-6028},
	url = {<Go to ISI>://A1997XF84300044},
	author = {Wang, Y. M. and Li, Y. S. and Mitchell, K. A. R.}
}
@article {3856,
	title = {LEED crystallographic analysis for the Rh(111)-(2x1)-O surface structure},
	journal = {Surface Science},
	volume = {360},
	number = {1-3},
	year = {1996},
	note = {ISI Document Delivery No.: UX923Times Cited: 29Cited Reference Count: 32},
	month = {Jul},
	pages = {137-143},
	type = {Article},
	abstract = {A tensor LEED analysis is reported For the Rh(111)-(2 x 1)-O surface structure in which atoms in the O overlayer chemisorb close to the regular (fcc type) three-fold hollow sites for half-monolayer coverage. The structure shows significant relaxations: for example, a buckling of about 0.07 Angstrom is indicated in the first metal layer and O appears to displace laterally by about 0.05 Angstrom. The individual O-Rh bond lengths are around 2.01 and 1.92 Angstrom to top layer Rh atoms, which bond to two and one O atoms, respectively, but the average value (1.98 Angstrom) is close to that in bulk RhO2 (1.96 Angstrom). Comparison is also made with the previously determined O-Rh bond lengths in the Rh(110)-p2mg(2 x 1) surface structure.},
	keywords = {CLOSE-PACKED SURFACE, EJECTION, ENERGY-ELECTRON-DIFFRACTION, LAYER, low energy electron diffraction, low index single crystal surfaces, OXYGEN, P(2X2)O/RH(111), RECONSTRUCTION, RELAXATIONS, RH(111), rhodium, surface relaxations, THERMAL-DESORPTION},
	isbn = {0039-6028},
	url = {<Go to ISI>://A1996UX92300022},
	author = {Wong, K. C. and Liu, W. and Mitchell, K. A. R.}
}
@article {3480,
	title = {AN AUTOCLAVABLE GLUCOSE BIOSENSOR FOR MICROBIAL FERMENTATION MONITORING AND CONTROL},
	journal = {Biotechnology and Bioengineering},
	volume = {46},
	number = {6},
	year = {1995},
	note = {ISI Document Delivery No.: QY630Times Cited: 16Cited Reference Count: 49},
	month = {Jun},
	pages = {514-524},
	type = {Article},
	abstract = {The design, construction, and characterization of a prototype-regenerable glucose biosensor based on the reversible immobilization of glucose oxidase (GOx) using cellulose binding domain (CBD) technology is described. GOx, chemically linked to CBD, is immobilized by binding to a cellulose matrix on the sensor-indicating electrode. Enzyme immobilization can be reversed by perfusing the cellulose matrix with a suitable eluting solution. An autoclavable sensor membrane system is employed which is shown to be practical for use in real microbial fermentations. The prototype glucose biosensor was used without failure or deterioration during fed-batch fermentations of Escherichia coli reaching a maximum cell density of 85 g (dry weight)/L. Medium glucose concentration based on sensor output correlated closely with off-line glucose analysis and was controlled manually at 0.44 +/- 0.2 g/L for 2 h based on glucose sensor output. The sensor enzyme component could be eluted and replaced without interrupting the fermentation. To our knowledge, no other in situ biosensor has been used for such an extended period of time in such a high-cell-density fermentation. (C) 1995 John Wiley \& Sons, Inc.},
	keywords = {(CBD), AMPEROMETRIC BIOSENSORS, BATCH, BIOSENSOR, CELLULOSE BINDING DOMAIN, CELLULOSE-BINDING DOMAIN, ELECTROCHEMICAL DETECTOR, ENZYME ELECTRODE, ESCHERICHIA-COLI, FERMENTATION MONITORING, FLOW-INJECTION ANALYSIS, GLUCOSE BIOSENSOR, GLUCOSE OXIDASE, OPTIMIZATION, OXIDASE ELECTRODE, OXYGEN},
	isbn = {0006-3592},
	url = {<Go to ISI>://A1995QY63000003},
	author = {Phelps, M. R. and Hobbs, J. B. and Kilburn, D. G. and Turner, R. F. B.}
}
@article {3546,
	title = {LEED ANALYSES REVISITED FOR 2 STRUCTURES FORMED BY ZR(0001) - THE SURFACE WHEN CLEAN AND WHEN CONTAINING SUFFICIENT OXYGEN TO JUST EXTINGUISH THE HALF-ORDER BEAMS},
	journal = {Surface Science},
	volume = {343},
	number = {1-2},
	year = {1995},
	note = {ISI Document Delivery No.: TK128Times Cited: 26Cited Reference Count: 22},
	month = {Dec},
	pages = {L1167-L1173},
	type = {Letter},
	abstract = {LEED crystallographic analyses have been made for two structures formed by the (0001) surface of zirconium and which show (1 x 1)-type diffraction patterns. An analysis with eight diffracted beams for clean Zr(0001) supports an earlier conclusion that this surface has a regular hcp-type structure, and that the first interlayer spacing shows a contraction hem the bulk spacing by about 1.6\%. A surface formed by O, at twice the coverage applying for the best-developed half-monolayer (2x2) diffraction pattern, is analyzed using tensor LEED for nine diffracted beams, including the use of the average t-matrix approximation. It is concluded that the 1 monolayer (ML) structure is actually disordered with 0.5 ML of O distributed statistically over octahedral holes between the first and second Zr layers, and another 0.5 ML of O similarily distributed between the second and third metal layers.},
	keywords = {CRYSTALLOGRAPHIC INVESTIGATIONS, ENERGY-ELECTRON-DIFFRACTION, LOW ENERGY ELECTRON DIFFRACTION (LEED), LOW INDEX SINGLE CRYSTAL, OXYGEN, SANDWICH, SURFACE RELAXATION AND RECONSTRUCTION, SURFACES, ZIRCONIUM},
	isbn = {0039-6028},
	url = {<Go to ISI>://A1995TK12800004},
	author = {Wang, Y. M. and Li, Y. S. and Mitchell, K. A. R.}
}
@article {3547,
	title = {A LEED CRYSTALLOGRAPHIC ANALYSIS FOR THE HALF MONOLAYER STRUCTURE FORMED BY O AT THE ZR(0001) SURFACE},
	journal = {Surface Science},
	volume = {342},
	number = {1-3},
	year = {1995},
	note = {ISI Document Delivery No.: TH886Times Cited: 32Cited Reference Count: 35},
	month = {Nov},
	pages = {272-280},
	type = {Article},
	abstract = {A tensor LEED analysis has been made for the half monolayer structure formed by O absorbed at the Zr(0001) surface. The analysis uses intensity-versus-energy curves for eight independent diffracted beams measured at normal incidence. The best correspondence with the experimental intensity data is for a model in which O atoms occupy octahedral holes in an unreconstructed metallic structure, with 0.25 ML between the first and second metal layers, and another 0.25 ML between the second and third metal layers. These two (2 X 2)-O arrays are displaced laterally from one another by an unit translational vector of the Zr(0001) substrate. The O atoms induce both vertical and lateral relaxations in the three topmost Zr layers; the largest displacements being found in the second Zr layer. The averaged O-Zr bond length is 2.28 Angstrom, about 0.02 Angstrom shorter than the value in bulk ZrO.},
	keywords = {0001 SURFACE, 2)-O, ALPHA-AL2O3, chemisorption, ENERGY-ELECTRON-DIFFRACTION, INDUCED RECONSTRUCTION, LOW ENERGY ELECTRON DIFFRACTION (LEED), LOW INDEX SINGLE CRYSTAL, OXIDATION, OXYGEN, SURFACE RELAXATION, SURFACES, X, ZIRCONIUM},
	isbn = {0039-6028},
	url = {<Go to ISI>://A1995TH88600034},
	author = {Wang, Y. M. and Li, Y. S. and Mitchell, K. A. R.}
}
@article {3429,
	title = {LEED CRYSTALLOGRAPHIC DETERMINATION FOR THE RESTRUCTURED SURFACE FORMED BY PHOSPHORUS BONDED AT CU(110)},
	journal = {Chemical Physics},
	volume = {198},
	number = {1-2},
	year = {1995},
	note = {ISI Document Delivery No.: RT464Times Cited: 2Cited Reference Count: 34},
	month = {Sep},
	pages = {235-243},
	type = {Article},
	abstract = {LEED crystallography is used to study the ordered ((2)(-11) (2)) surface structure formed on reacting PH3 with the Cu(110) surface followed by an anneal at 720 K. Intensity-versus-energy curves were measured with a video system for 13 diffracted beams at normal incidence, and they were analyzed with multiple-scattering calculations. The best correspondence between experimental and calculated I(E) curves indicates a new type of structural model in which a half-monolayer of P reconstructs the original metal surface, in effect by adding a quarter-monolayer of Cu atoms to form rows in the [112] direction. In this structure, each adsorbed P atom has six-fold coordination, and all Cu atoms in the top two metal layers bond to two P atoms. The average P-Cu length is 2.33 Angstrom, in reasonable correspondence with expectation from the structure of bulk Cu3P. Comparsions are made with other related systems.},
	keywords = {chemisorption, CRYSTAL-STRUCTURE, ENERGY ELECTRON-DIFFRACTION, OXYGEN},
	isbn = {0301-0104},
	url = {<Go to ISI>://A1995RT46400019},
	author = {Liu, W. and Vu, D. T. and Mitchell, K. A. R.}
}
@article {3288,
	title = {METALLOPHTHALOCYANINES AS POSSIBLE LIGNIN PEROXIDASE MODELS},
	journal = {Bioorganic \& Medicinal Chemistry},
	volume = {3},
	number = {5},
	year = {1995},
	note = {ISI Document Delivery No.: RA974Times Cited: 5Cited Reference Count: 31},
	month = {May},
	pages = {471-477},
	type = {Article},
	abstract = {Several metalloporphyrins, particularly highly chlorinated water soluble meso-tetraphenylporphyrins, have been to be good biomimetics of the lignin peroxidases which degrade lignin in vivo. Metal complexes of the water soluble phthalocyaninetetrasulfonic acid have been examined as catalysts for the oxidation of lignin since the phthalocyanines are readily available and inexpensive. The copper(II), nickel(II) and cobalt(II) complexes showed little catalytic activity towards the oxidation of veratryl alcohol (a substrate of the lignin peroxidases). The iron(III) and manganese(III) complexes on the other hand were able to catalyze the oxidation of veratryl alcohol, 4-ethoxy-3-methoxyphenyl-glycerol-beta-guaiacyl ether (a beta-O-4-dimer) and 1-(4-ethoxy-3-methoxy)-2-(4-methoxyphenyl)-1,3-propanediol (a beta-1 dimer). These catalysts are, however, much less stable than the halogenated meso-tetraphenylporphyrins and this lower stability, which is dependent upon pH and the oxidant, limits their use as catalysts.},
	keywords = {BASIDIOMYCETE, CATALYSIS, DEGRADING ENZYME, EPOXIDATION, OXYGEN, PHANEROCHAETE-CHRYSOSPORIUM, PURIFICATION},
	isbn = {0968-0896},
	url = {<Go to ISI>://A1995RA97400001},
	author = {Cui, F. T. and Dolphin, D.}
}
@article {3431,
	title = {STRUCTURAL DETAILS FOR THE CU(110)-C(6X2)-O SURFACE DETERMINED BY TENSOR LEED},
	journal = {Surface Science},
	volume = {339},
	number = {1-2},
	year = {1995},
	note = {ISI Document Delivery No.: RV213Times Cited: 18Cited Reference Count: 28},
	month = {Sep},
	pages = {151-158},
	type = {Article},
	abstract = {A tenser LEED analysis has been made for the Cu(110)-c(6 x 2)-O surface structure using intensity versus energy curves measured for 13 diffracted beams at normal incidence. A good level of correspondence between experimental and calculated intensities has been reached (R(p) = 0.271) for the model type (2/3 monolayer coverage of O) proposed for this surface by Feidenhans{\textquoteright}l et al. This analysis provides direct information on the structural details, and it is indicated that they support the view that the driving force for this structure relates to sufficient O being incorporated in order to stabilize the surface as a modified (211) plane of bulk Cu2O. This structure is composed of double-stranded chains built from 12-membered rings formed by alternating O and Cu atoms. The chains are flattened on the surface, and alternating chains are laterally displaced by half a repeat unit compared with the bulk (211) plane. However, the three-atom O-Cu-O fragments essentially maintain their bulk form in the surface structure. The average O-Cu bond length in Cu(110)-c(6 X 2)-O is indicated to equal 1.90 Angstrom, in exact agreement with the values determined for the half monolayer structures formed by O on Cu(110) and Cu(100).},
	keywords = {copper, CRYSTAL SURFACES, CU, CU(110), ENERGY-ELECTRON-DIFFRACTION, LOW ENERGY ELECTION DIFFRACTION (LEED), LOW INDEX SINGLE, OXYGEN, OXYGEN-CHEMISORPTION, SURFACE RELAXATION AND RECONSTRUCTION, X-RAY-DIFFRACTION},
	isbn = {0039-6028},
	url = {<Go to ISI>://A1995RV21300017},
	author = {Liu, W. and Wong, K. C. and Mitchell, K. A. R.}
}
@article {3563,
	title = {XPS INVESTIGATIONS OF THE INTERACTIONS OF HYDROGEN WITH THIN-FILMS OF ZIRCONIUM-OXIDE .1. HYDROGEN TREATMENTS ON A 10-ANGSTROM THICK-FILM},
	journal = {Applied Surface Science},
	volume = {89},
	number = {3},
	year = {1995},
	note = {ISI Document Delivery No.: RG147Times Cited: 19Cited Reference Count: 19},
	month = {Jul},
	pages = {255-261},
	type = {Article},
	abstract = {Interactions of hydrogen with the interface formed between ZrO2 and zirconium suboxide (ZrOx, x < 2) were studied on a 10 Angstrom zirconium oxide film prepared on gold foil for X-ray photoelectron spectroscopy (XPS) analysis. This film was subject to a set of sequential treatments. Reaction with II, gas at 2 mbar pressure and room temperature indicates that the ZrO2/ZrOx interface appeared to undergo a redox-type reaction and convert to a new ZrO2/ZrOy (x < y < 2) film. Heating this structure at 300 degrees C in a 10(-9) mbar vacuum (residual gas dominantly H2O) resulted in more ZrO2 in the outer region and less ZrO, in the subsurface. By contrast, when this film was treated with a hydrogen plasma, XPS showed enhanced formation of -OH groups and complete conversion to the ZrO2-like form. On heating to 300 degrees C, this uniform film regenerates the ZrO2/ZrOy interface structure, apparently with desorption of H2O.},
	keywords = {OXYGEN, RAY PHOTOELECTRON-SPECTROSCOPY, SIMS, SURFACE OXIDATION, ZRO2},
	isbn = {0169-4332},
	url = {<Go to ISI>://A1995RG14700005},
	author = {Wong, P. C. and Li, Y. S. and Zhou, M. Y. and Mitchell, K. A. R.}
}
@article {3564,
	title = {XPS STUDIES OF THE STABILITY OF A MIXED ZIRCONIUM-OXIDE AND SULFIDE THIN-FILM},
	journal = {Surface Review and Letters},
	volume = {2},
	number = {2},
	year = {1995},
	note = {ISI Document Delivery No.: RD591Times Cited: 1Cited Reference Count: 12},
	month = {Apr},
	pages = {165-169},
	type = {Article},
	abstract = {A 25 Angstrom film formed by depositing zirconium (similar to 2 Angstrom min(-1)) onto gold foil in the presence of H2S (similar to 5 X 10(-8) mbar) and H2O (similar to 1 X 10(-9) mbar) has been studied by XPS. This film has an outer region composed of a mixed zirconium oxide/sulphide, while below there is metallic zirconium plus Zr/Au alloy in contact with gold. This film appears stable on heating to 400 degrees C under UHV insofar as the sulphide part does not change, although the oxide part increases apparently as a result of some reaction of metallic zirconium with ambient water. By contrast, when this preheated film at room temperature was treated with a hydrogen plasma, the sulphide component was completely removed and the whole film was converted to the ZrO2-like form with enhanced formation of OH groups. The hydrogen plasma treatment is therefore capable of desulphurising the mixed zirconium oxide/sulphide film.},
	keywords = {OXYGEN, SURFACE},
	isbn = {0218-625X},
	url = {<Go to ISI>://A1995RD59100005},
	author = {Wong, P. C. and Li, Y. S. and Zhou, M. Y. and Mitchell, K. A. R.}
}
@article {3119,
	title = {PORPHYRIN CHEMISTRY PERTAINING TO THE DESIGN OF ANTICANCER DRUGS .1. THE SYNTHESIS OF PORPHYRINS CONTAINING MESO-PYRIDYL AND MESO-SUBSTITUTED PHENYL FUNCTIONAL-GROUPS},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {72},
	number = {9},
	year = {1994},
	note = {ISI Document Delivery No.: PJ994Times Cited: 37Cited Reference Count: 46},
	month = {Sep},
	pages = {1894-1909},
	type = {Article},
	abstract = {Condensation of pyrrole with a benzaldehyde and 4-pyridinecarboxaldehyde mixture yields the six possible meso-substituted phenyl or pyridyl porphyrins. Nitration of four of these has yielded 13 other porphyrins containing one to four 4-nitrophenyl moieties, and SnCl2 reduction of eight of these nitrophenylporphyrins gives the corresponding 4-aminophenyl(phenyl)- or 4-aminophenyl(phenyl)(4-pyridyl)porphyrins. Twelve of the porphyrins are new, but all 27 are fully characterized by H-1 NMR; resonances for every proton within each of the phenyl, pyridyl, and pyrrole rings are assigned. Trends in UV-VIS data are discussed, while IR and mass spectral data are noted for selected porphyrins.},
	keywords = {METALLOPORPHYRINS, MODEL, NUCLEAR MAGNETIC-RESONANCE, OXYGEN, TETRAARYLPORPHYRINS, TUMORS},
	isbn = {0008-4042},
	url = {<Go to ISI>://A1994PJ99400002},
	author = {Meng, G. Z. G. and James, Brian R. and Skov, K. A.}
}
@article {3187,
	title = {TENSER LEED ANALYSIS OF THE PD(100)-(ROOT-5X-ROOT-5)R27-DEGREES-O SURFACE-STRUCTURE},
	journal = {Surface Science},
	volume = {318},
	number = {1-2},
	year = {1994},
	note = {ISI Document Delivery No.: PL286Times Cited: 29Cited Reference Count: 29},
	month = {Oct},
	pages = {129-138},
	type = {Article},
	abstract = {A tenser LEED analysis of the Pd(100)-(root 5 x root 5)R27 degrees-O surface structure supports a surface oxide model, as first postulated by Orent and Bader. The detailed model which gives the best correspondence with experimental intensity data has a PdO(001) overlayer stacked on to the Pd(100) surface such that rumpling is induced in both the oxide and topmost Pd(100) layers. The structure can be seen as representing a compromise between the drive toward an ideally flat PdO(001) surface and the need to optimize total bonding at the surface. Pd atoms in the topmost Pd(100) layer appear to displace laterally to minimize corrugations in the top metal layers. The total corrugations in the PdO overlayer and the first Pd(100) layer are indicated to be about 0.26 and 0.51 Angstrom, respectively. The average O-Pd bond length for two-coordinate O on the Pd surface (1.73 Angstrom) remains dose to the predicted value of 1.76 Angstrom based on the structure of bulk PdO.},
	keywords = {ADSORPTION, desorption, ENERGY-ELECTRON-DIFFRACTION, HYDROGEN, OXYGEN, PD(100) SURFACE, PHASE, RECONSTRUCTION},
	isbn = {0039-6028},
	url = {<Go to ISI>://A1994PL28600019},
	author = {Vu, D. T. and Mitchell, K. A. R. and Warren, O. L. and Thiel, P. A.}
}
@article {2891,
	title = {THE EFFECT OF METAL-COMPLEXES IN THE ELECTROCHEMICALLY MEDIATED OXYGEN BLEACHING OF WOOD PULP},
	journal = {Tappi Journal},
	volume = {76},
	number = {10},
	year = {1993},
	note = {ISI Document Delivery No.: MA717Times Cited: 13Cited Reference Count: 34},
	month = {Oct},
	pages = {139-147},
	type = {Article},
	abstract = {The electrochemical behavior of transition-metal complexes is correlated with their effect in promoting electrochemically mediated oxygen bleaching of unbleached kraft softwood pulp. Ions of Fe, Mn, Co, Cr, Cu, and V with various ligands were examined in oxygen bleaching experiments at pH 9.4, 11.2, and 14. Only ferricyanide, iron/2,2{\textquoteright}-dipyridyl, and ferrate exhibited significant synergistic effects with oxygen. Chemicals with reduction potential lower than that of the ferrocyanide couple at the pH of reaction, or those without reversible redox behavior, showed no synergistic effect. A mechanism is proposed in which the reaction of lignin with oxygen is initiated by oxidation of lignin with the higher valent species of the metal redox couple The metal redox couple may also catalyze peroxide decomposition via Fenton chemistry to generate the hydroxyl radical and thus promote degradation of cellulose.},
	keywords = {AMPEROMETRY, BIBLIOGRAPHIES, bleaching, CATALYSTS, ELECTROCHEMISTRY, OXYGEN, REDOX POTENTIAL, transition metals},
	isbn = {0734-1415},
	url = {<Go to ISI>://A1993MA71700024},
	author = {Perng, Y. S. and Oloman, C. W. and James, Brian R.}
}
@article {2790,
	title = {OCTAMOLYBDENUM OXO-PYRAZOLATE CLUSTERS - SYNTHESES, CHARACTERIZATION, AND CRYSTAL AND MOLECULAR-STRUCTURES OF THE MO(V)/MO(VI) AND MO(VI) OCTAMOLYBDENUM CLUSTERS MO8(PZ)6O18(PZH)6 AND MO8(PZ)6O21(PZH)6},
	journal = {Inorganic Chemistry},
	volume = {32},
	number = {23},
	year = {1993},
	note = {ISI Document Delivery No.: MG613Times Cited: 20Cited Reference Count: 36},
	month = {Nov},
	pages = {5176-5182},
	type = {Article},
	abstract = {{Two octamolybdenum compounds, containing both bridging pyrazolate and terminal pyrazole ligands, have been prepared by the reaction of molten pyrazole with molybdenum oxides, and their structures have been determined by single-crystal X-ray diffraction. Crystals of Mo8(pz)6O18(pzH)6.2pzH (1;pzH=pyrazole, C3H4N2; pz = pyrazolate anion, C3H3N2) are monoclinic, space group C2/c, with a = 23.026(3) angstrom},
	keywords = {3, 5-DIMETHYLPYRAZOLATE, CATALYSIS, CHEMISTRY, COMPLEXES, HETEROPOLY, MAGNETIC-PROPERTIES, MOLYBDATES, MOLYBDENUM, OXYGEN, POLYMERS},
	isbn = {0020-1669},
	url = {<Go to ISI>://A1993MG61300039},
	author = {Ehlert, M. K. and Rettig, S. J. and Storr, A. and Thompson, R. C. and Trotter, J.}
}
@article {2790,
	title = {OCTAMOLYBDENUM OXO-PYRAZOLATE CLUSTERS - SYNTHESES, CHARACTERIZATION, AND CRYSTAL AND MOLECULAR-STRUCTURES OF THE MO(V)/MO(VI) AND MO(VI) OCTAMOLYBDENUM CLUSTERS MO8(PZ)6O18(PZH)6 AND MO8(PZ)6O21(PZH)6},
	journal = {Inorganic Chemistry},
	volume = {32},
	number = {23},
	year = {1993},
	note = {ISI Document Delivery No.: MG613Times Cited: 20Cited Reference Count: 36},
	month = {Nov},
	pages = {5176-5182},
	type = {Article},
	abstract = {{Two octamolybdenum compounds, containing both bridging pyrazolate and terminal pyrazole ligands, have been prepared by the reaction of molten pyrazole with molybdenum oxides, and their structures have been determined by single-crystal X-ray diffraction. Crystals of Mo8(pz)6O18(pzH)6.2pzH (1;pzH=pyrazole, C3H4N2; pz = pyrazolate anion, C3H3N2) are monoclinic, space group C2/c, with a = 23.026(3) angstrom},
	keywords = {3, 5-DIMETHYLPYRAZOLATE, CATALYSIS, CHEMISTRY, COMPLEXES, HETEROPOLY, MAGNETIC-PROPERTIES, MOLYBDATES, MOLYBDENUM, OXYGEN, POLYMERS},
	isbn = {0020-1669},
	url = {<Go to ISI>://A1993MG61300039},
	author = {Ehlert, M. K. and Rettig, S. J. and Storr, A. and Thompson, R. C. and Trotter, J.}
}
@article {2790,
	title = {OCTAMOLYBDENUM OXO-PYRAZOLATE CLUSTERS - SYNTHESES, CHARACTERIZATION, AND CRYSTAL AND MOLECULAR-STRUCTURES OF THE MO(V)/MO(VI) AND MO(VI) OCTAMOLYBDENUM CLUSTERS MO8(PZ)6O18(PZH)6 AND MO8(PZ)6O21(PZH)6},
	journal = {Inorganic Chemistry},
	volume = {32},
	number = {23},
	year = {1993},
	note = {ISI Document Delivery No.: MG613Times Cited: 20Cited Reference Count: 36},
	month = {Nov},
	pages = {5176-5182},
	type = {Article},
	abstract = {{Two octamolybdenum compounds, containing both bridging pyrazolate and terminal pyrazole ligands, have been prepared by the reaction of molten pyrazole with molybdenum oxides, and their structures have been determined by single-crystal X-ray diffraction. Crystals of Mo8(pz)6O18(pzH)6.2pzH (1;pzH=pyrazole, C3H4N2; pz = pyrazolate anion, C3H3N2) are monoclinic, space group C2/c, with a = 23.026(3) angstrom},
	keywords = {3, 5-DIMETHYLPYRAZOLATE, CATALYSIS, CHEMISTRY, COMPLEXES, HETEROPOLY, MAGNETIC-PROPERTIES, MOLYBDATES, MOLYBDENUM, OXYGEN, POLYMERS},
	isbn = {0020-1669},
	url = {<Go to ISI>://A1993MG61300039},
	author = {Ehlert, M. K. and Rettig, S. J. and Storr, A. and Thompson, R. C. and Trotter, J.}
}
@article {2928,
	title = {XPS STUDIES OF THE STABILITY AND REACTIVITY OF THIN-FILMS OF OXIDIZED ZIRCONIUM},
	journal = {Applied Surface Science},
	volume = {72},
	number = {3},
	year = {1993},
	note = {ISI Document Delivery No.: MF104Times Cited: 21Cited Reference Count: 32},
	month = {Nov},
	pages = {237-244},
	type = {Article},
	abstract = {X-ray photoelectron spectroscopy (XPS) has been used to characterize thin films formed by the deposition of zirconium on to gold foil. With deposition rates of the order of 1 angstrom min-1, in the presence of an atmosphere of 10(-9) mbar H2O, the film has an outer region Of ZrO2 and inner regions of a lower oxidation state material, ZrO(x), and Zr-Au alloy. Initially both ZrO(x) and Zr-Au alloy are oxidized by either H2O or O2 at 300-degrees-C, although this process is hindered as the ZrO2 layer gets thicker. However, even with the protective oxide layer, heating in 5 x 10(-7) mbar D2 (with a partial pressure of 10(-9) mbar H2O) can convert ZrO(x) to ZrO2, a reaction apparently facilitated by migrating D atoms.},
	keywords = {ADSORPTION, AES, BINDING-ENERGY SHIFTS, electron, HYDROGEN, OXIDATION, OXYGEN, RAY PHOTOELECTRON-SPECTROSCOPY, SINGLE-CRYSTAL, SURFACES, ZR},
	isbn = {0169-4332},
	url = {<Go to ISI>://A1993MF10400004},
	author = {Wang, Y. M. and Li, Y. S. and Wong, P. C. and Mitchell, K. A. R.}
}
@article {6947,
	title = {FURTHER LEED INVESTIGATIONS OF MISSING ROW MODELS FOR THE CU(100)-(2-SQUARE-ROOT-2XSQUARE-ROOT-2)R45-DEGREES-O SURFACE-STRUCTURE},
	journal = {Surface Science},
	volume = {239},
	number = {3},
	year = {1990},
	note = {ISI Document Delivery No.: EP148Times Cited: 50Cited Reference Count: 17},
	month = {Dec},
	pages = {L571-L578},
	type = {Letter},
	abstract = {Multiple scattering calculations have been made for a series of models for the O on Cu(100) chemisorption system in which there are missing atoms in the topmost metal layer, as well as additional missing row models to those considered previously. The best correspondence between experimental and calculated LEED intensities yet reached for the (2 square-root 2 X square-root 2)R45-degrees surface structure is obtained by extending the recently proposed missing row model [Surf. Sci. 208 (1989) L7] to include a 0.30 angstrom lateral relaxation for top layer copper atoms adjacent to the missing rows, and small (around 0.10 angstrom) vertical relaxations in both the first and second copper layers.},
	keywords = {chemisorption, CU(100), DIFFRACTION, OXYGEN},
	isbn = {0039-6028},
	url = {<Go to ISI>://A1990EP14800005},
	author = {Zeng, H. C. and Mitchell, K. A. R.}
}
