@inbook {doi:10.1002/9780470034590.emrstm1477,
	title = {Molecular Hydrogens Dissolved in Liquid Crystals},
	booktitle = {eMagRes},
	year = {2016},
	pages = {901-912},
	publisher = {American Cancer Society},
	organization = {American Cancer Society},
	abstract = {Abstract The NMR spectra of molecular hydrogen isotopologs dissolved and orientationally ordered in nematic liquid-crystal solvents provide a wealth of information. Because they are quantum rotors, the various isotopologs H 2 , D 2 , T 2 , HD, HT, and DT have different order parameters, with larger internuclear distance having smaller order parameter. The signs and magnitudes of the order parameters are liquid-crystal dependent, this being a direct result of the dominant anisotropic intermolecular interaction being that between the solute quadrupole moment and the mean liquid-crystal electric-field gradient (EFG) felt by the solute. Thus, the mixing of different liquid crystals can produce a solvent where molecular hydrogen feels a zero EFG, called a magic mixture. The remaining, dominant anisotropic interaction (for solutes larger than hydrogen) in these magic mixtures involves short-range anisotropic forces that depend on solute size and shape. Studies involving the very symmetrical methane H, D, and T isotopologs point out the important effect on dipolar couplings of molecular vibrations and interactions between molecular vibration and reorientation, effects which make it impossible to utilize fully the high accuracy with which dipolar couplings in general can be measured.},
	keywords = {ANISOTROPIC, electric field gradient, HYDROGEN, liquid crystal, METHANE, NMR, order parameter, ordered liquids, ORIENTATION, VIBRATIONS},
	isbn = {9780470034590},
	doi = {10.1002/9780470034590.emrstm1477},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/9780470034590.emrstm1477},
	author = {Burnell, E. Elliott and de Lange, Cornelis A.}
}
@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 {ISI:000251974000023,
	title = {An electronic rationale for observed initiation rates in ruthenium-mediated olefin metathesis: charge donation in phosphine and N-heterocyclic carbene ligands.},
	journal = {J. Am. Chem. Soc.},
	volume = {129},
	number = {51},
	year = {2007},
	month = {dec},
	pages = {15774{\textendash}6},
	chapter = {15774},
	abstract = {Ru K-edge XAS data indicate that second generation ruthenium-based olefin metathesis precatalysts (L = N-heterocyclic carbene) possess a more electron-deficient metal center than in the corresponding first generation species (L = tricyclohexylphosphine). This surprising effect is also observed from DFT calculations and provides a simple rationale for the slow phosphine dissociation kinetics previously noted for second-generation metathesis precatalysts.},
	keywords = {ALKENES, Alkenes: chemistry, BOND, carbenes, CATALYSTS, CL, DFT, ELECTRONS, Heterocyclic Compounds, Heterocyclic Compounds: chemistry, HYDROCARBONS, Hydrocarbons: chemistry, KINETICS, LIGANDS, MECHANISM, METHANE, Methane: analogs \& derivatives, Methane: chemistry, MOIETY, NHC LIGANDS, OLEFIN METATHESIS, phosphines, Phosphines: chemistry, RAY-ABSORPTION SPECTROSCOPY, ruthenium, Ruthenium: chemistry, TRANSITION-METAL-COMPLEXES, XAS},
	isbn = {0002-7863},
	issn = {1520-5126},
	doi = {10.1021/ja0747674},
	url = {<Go to ISI>://000251974000023 http://www.ncbi.nlm.nih.gov/pubmed/18047332},
	author = {Getty, Kendra and Delgado-Jaime, Mario Ulises and Kennepohl, Pierre}
}
@article {1068,
	title = {NMR as a tool in the investigation of fundamental problems in ordered liquids},
	journal = {Solid State Nuclear Magnetic Resonance},
	volume = {28},
	number = {2-4},
	year = {2005},
	note = {ISI Document Delivery No.: 998NHTimes Cited: 9Cited Reference Count: 49},
	month = {Sep},
	pages = {73-90},
	type = {Article},
	abstract = {An overview is presented of modern NMR techniques and a variety of experimental and theoretical tools employed in the study of solutes dissolved in liquid crystals. The NMR techniques involve multiple quantum and spectral subtraction methods, In addition, various experimental and theoretical tools are discussed, including: the theoretical background of observed order parameters; the use of,magic mixtures{\textquoteright} to separate orientational contributions; the reorientation-vibration interaction; the use of model calculations based on size and shape of the various solutes; and the use of computer simulations. Applications to the benchmark probe molecules hydrogen, methane, ethane, and butane and their isotopomers are treated. (c) 2005 Elsevier Inc. All rights reserved.},
	keywords = {ANISOTROPIC LIQUIDS, butane, ethane, H-2 NMR, HYDROGEN, INTERNAL-ROTATION, liquid crystal, METHANE, MOLECULES, MOLEKULAR-STATISTISCHE THEORIE, MULTIPLE-QUANTUM NMR, NEMATISCHEN KRISTALLINFLUSSIGEN PHASE, NMR, NUCLEAR-MAGNETIC-RESONANCE, order parameter, orientational order, PROTON DIPOLAR COUPLINGS, SMALL CHAIN},
	isbn = {0926-2040},
	url = {<Go to ISI>://000234325100003},
	author = {Burnell, E. E. and de Lange, C. A.}
}
@article {328,
	title = {C-H activation of substituted arenes by tungsten alkylidene complexes: Products, selectivity, and mechanism},
	journal = {Organometallics},
	volume = {21},
	number = {7},
	year = {2002},
	note = {ISI Document Delivery No.: 534QZTimes Cited: 18Cited Reference Count: 35},
	month = {Apr},
	pages = {1474-1486},
	type = {Article},
	abstract = {Thermolyses (70 degreesC, 40 h) of Cp*W(NO)(CH2CMe3)(2) (1) and Cp*W(NO)(CH2CMe3)(CH2C6H5) (2) in xylenes, mesitylene, and a,a,(x-trifluorotoluene generate mixtures of the corresponding aryl and/or benzyl products derived from aromatic sp(2) and benzylic sp(3) C-H bond activations of the solvent molecules by the intermediate alkylidene complexes Cp*W(NO)(=CHCMe3)(sigma-CMe4) (sigma-A) and Cp*W(NO)(=CHC6H5)(sigma-CMe4) (sigma-B), respectively. For instance, the thermolysis of 1 in p-xylene affords products resulting from the activation of one and two molecules of p-xylene. The two products derived from the activation of one solvent molecule are Cp*W(NO)(CH2CMe3)(C6H3-2,5-Me-2) (10) and CP*W(NO)(CH2CMe3)(CH2C6H4-4-Me)(2) (11). The other two complexes derived from the activation of two solvent molecules are Cp*W(NO)(CH2C6H4-4-Me)(C6H4-2,5-Me-2) (12) and Cp*W(NO)(CH2C6H4-4Me)(2) (13). The ratio of the four products in the final reaction mixture is 10:11:12:13 = 1.81 +/- 0.09:0.44 +/- 0.05:1.0:0.15 +/- 0.02. All new complexes prepared have been characterized as fully as possible by conventional spectroscopic methods, and the solid-state molecular structures of Cp*W(NO)(CH2C6H5)(C6H3-3,5-Me-2) (7) and Cp*W(NO)(CH2C6H5)(CH2C6H3-3,5-Me-2) (9) have been established by X-ray diffraction methods. Analyses of the product distributions resulting from the various thermolyses indicate that the benzyl products are increasingly favored over the aryl products as the number of methyl substituents on the solvent molecule increases. Likewise, the movement of the methyl groups from the ortho to meta to para position in the xylenes shifts the aryl vs benzyl product distribution toward the benzyl products. With respect to the aryl product regioselectivities, only the least sterically congested aryl regioisomers are formed in the activations of o- and m-xylene, while the meta and para aryl products are formed preferentially for (x,(x,(x-trifluorotoluene. Finally, the distributions obtained from sigma-B are more abundant in the aryl products than are those obtained from a-A. However, despite these general trends, it is also apparent that the origin of the observed product selectivities is highly dependent on the nature of the substrate, the nature of the C-H activation products, and the intermediate alkylidene complex.},
	keywords = {1, 2-RH-ELIMINATION, ARYL, BOND ACTIVATION, CARBON-HYDROGEN, FUNCTIONALIZATION, HYDROCARBON ACTIVATION, METHANE, MOLYBDENUM, ORGANOMETALLIC NITROSYL CHEMISTRY, REVERSIBLE, THERMOLYSIS},
	isbn = {0276-7333},
	url = {<Go to ISI>://000174599400020},
	author = {Adams, C. S. and Legzdins,Peter and Tran, E.}
}
@article {4995,
	title = {Intermolecular C-H activation of hydrocarbons by tungsten alkylidene complexes: An experimental and computational mechanistic study},
	journal = {Organometallics},
	volume = {20},
	number = {23},
	year = {2001},
	note = {ISI Document Delivery No.: 493VBTimes Cited: 17Cited Reference Count: 65},
	month = {Nov},
	pages = {4939-4955},
	type = {Article},
	abstract = {Cp*W(NO)(CH2CMe3)(2) (1) and Cp*W(NO)(CH2CMe3)(CH2C6H5) (2) under moderate conditions (70 degreesC, 40 h) generate the reactive complexes Cp*W(NO)(=CHCMe3) (A) and Cp*W(NO)(=CHC6H5) (B), respectively, which activate hydrocarbon solvents via the addition of C-H across the M=C bond. The alpha -deuterated derivative Cp*W(NO)(CD2CMe3)(2) (1-d(4)) undergoes intramolecular H/D exchange within the neopentyl ligands, consistent with the formation of a-neopentane complexes prior to neopentane elimination. The thermolysis of 1 in a 1:1 molar mixture of tetramethylsilane-h(12) and tetramethylsilane-d(12) (70 degreesC, 40 h) yields an intermolecular KIE of 1.07(4):1. Thermolysis of I and 2 in 1:1 benzene/benzene-d(6) yields intermolecular KIEs of 1.03(5):1 and 1.17(19):1, respectively. The KIE values are inconsistent with rate-determining C-H bond addition to the M=C linkage and indicate that coordination of the substrate to the metal center is the discriminating factor in alkane and arene intermolecular competitions. The complexes Cp*W(NO)(CH2CMe3)(C6D5) (5-d(5)) and CP*W(NO)(CH2C6H5)(C6D5) (6-d(5)) convert to the respective H/D scrambled products Cp*W(NO)(CHDsynCMe3)(C6D4H1) (5{\textquoteright}-d(5)) and Cp*W(NO)(CHDsynC6H5)(C6D4H1) (6{\textquoteright}-d(5)) under thermolytic conditions, consistent with the occurrence of reversible aromatic sp(2) C-H bond cleavage. The results suggest that the previously reported discrimination between the aryl and benzyl products of toluene activation by A and B originates from coordination of toluene to the metal center in two distinct modes. Supporting DFT calculations on the activation of toluene by CpW(NO)(=CH2) (C) indicate that aromatic sp(2) C-H bond activation proceeds through a pi -arene complex, while benzylic sp(3) C-H bond activation proceeds through a eta (2)(C,H),sigma -phenylmethane complex. The principal factor behind the preferential formation of the aryl products appears to be the relative energies of formation of these intermediates.},
	keywords = {BOND ACTIVATION, EFFECTIVE CORE POTENTIALS, EXCHANGE, METAL-ALKANE COMPLEXES, METHANE, METHYL-HYDRIDE, MOLECULAR CALCULATIONS, MOLYBDENUM, ORGANOMETALLIC NITROSYL CHEMISTRY, REDUCTIVE ELIMINATION},
	isbn = {0276-7333},
	url = {<Go to ISI>://000172243200026},
	author = {Adams, C. S. and Legzdins,Peter and McNeil, W. S.}
}
@article {4501,
	title = {Accurate density-functional calculation of core-electron binding energies by a total-energy difference approach},
	journal = {Journal of Chemical Physics},
	volume = {111},
	number = {21},
	year = {1999},
	note = {ISI Document Delivery No.: 255TCTimes Cited: 34Cited Reference Count: 52},
	month = {Dec},
	pages = {9485-9492},
	type = {Article},
	abstract = {A procedure for calculating core-electron binding energies (CEBEs), based on a total-energy difference approach within Kohn-Sham density functional theory, was investigated. Ten functional combinations and several basis sets (including unscaled, scaled, and core-valence correlated functions) were studied using a database of reliable observed CEBEs. The functionals designed by Perdew and Wang (1986 exchange and 1991 correlation) were found to give the best performance with an average absolute deviation from experiment of 0.15 eV. The scaled basis sets did not perform satisfactorily, but it was found that the core-valence correlated cc-pCVTZ basis functions were an excellent alternative to the cc-pV5Z set as they provided equally accurate results and could be applied to larger molecules. (C) 1999 American Institute of Physics. [S0021-9606(99)30742-X].},
	keywords = {APPROXIMATION, CALCULATIONS, CORRELATED MOLECULAR, EXCHANGE-ENERGY, GAS, GAUSSIAN-BASIS SETS, METHANE, MODEL MOLECULES, POLYACRYLONITRILE, RAY PHOTOELECTRON-SPECTRA, ZETA BASIS-SET},
	isbn = {0021-9606},
	url = {<Go to ISI>://000083685400006},
	author = {Cavigliasso, G. and Chong, D. P.}
}
@article {4407,
	title = {Metal-based chirality and spin state change in 16-electron CpML2 systems: a computational study of CpW(NO)(PH3)},
	journal = {Chemical Communications},
	number = {17},
	year = {1998},
	note = {ISI Document Delivery No.: 116QXTimes Cited: 11Cited Reference Count: 35},
	month = {Sep},
	pages = {1903-1904},
	type = {Article},
	abstract = {Density functional theory calculations indicate that CpW(NO)(PH3) possesses a planar triplet ground state, a result with significant implications for the inversion of configuration of 16e, d(6) CpML2 species.},
	keywords = {alkane, ALKYL, BOND ACTIVATION, C-H ACTIVATION, EFFECTIVE CORE POTENTIALS, INTERMEDIATE, IRIDIUM(III) COMPLEXES, METHANE, MOLECULAR CALCULATIONS, REACTIVITY},
	isbn = {1359-7345},
	url = {<Go to ISI>://000075737000060},
	author = {Smith, K. M. and Poli, R. and Legzdins,Peter}
}
@article {3785,
	title = {Density functional computations of the dipole moment derivatives for halogenated silanes},
	journal = {Theochem-Journal of Molecular Structure},
	volume = {363},
	number = {1},
	year = {1996},
	note = {ISI Document Delivery No.: UH856Times Cited: 1Cited Reference Count: 49},
	month = {Mar},
	pages = {115-124},
	type = {Article},
	abstract = {Electric dipole moments for the equilibrium molecular structures and their derivatives along the symmetry coordinates of vibration were computed for SiH2F2, SiD2F2, SiH2Cl2, SiD2Cl2, SiH3F, SiD3F, SiH3Cl, SiD3Cl, SiHF3, SiDF3, SiHCl3, SiDCl3, SIFCl3, SiF3Cl, SiF4 and SiCl4 by means of the deMon density functional program (A. St-Amant and D. R. Salahub, Chem. Phys. Lett., 169 (1990) 387). Satisfactory agreement was found between the experimental and computed dipole moments for the equilibrium molecular structures. Perfect agreement was found between the rotational corrections to the dipole moment derivatives calculated by deMon and those obtained independently from the orthogonality relationships between the symmetry coordinates and the rotational coordinates. Derivatives of the dipole moments were transformed into the representation of the normal coordinates of vibration and the results were compared with the experimental data which are available on the infrared intensities of fundamental bands.},
	keywords = {ABINITIO, density functional computations, DIPOLE MOMENT DERIVATIVES, GEOMETRIES, HALIDES, halogenated, METHANE, MICROWAVE-SPECTRA, MOLECULAR-STRUCTURES, QUADRUPOLE COUPLING-CONSTANTS, SILANES, SILYL, TRICHLOROSILANE, VIBRATIONAL-SPECTRA},
	isbn = {0166-1280},
	url = {<Go to ISI>://A1996UH85600010},
	author = {Papousek, D. and Papouskova, Z. and Chong, D. P.}
}
@article {3474,
	title = {ELECTRIC-DIPOLE MOMENT DERIVATIVES FOR GERMANE COMPUTED BY DENSITY-FUNCTIONAL METHOD},
	journal = {Indian Journal of Chemistry Section a-Inorganic Bio-Inorganic Physical Theoretical \& Analytical Chemistry},
	volume = {34},
	number = {10},
	year = {1995},
	note = {ISI Document Delivery No.: RW566Times Cited: 0Cited Reference Count: 26},
	month = {Oct},
	pages = {760-764},
	type = {Article},
	abstract = {The first derivatives of the electric dipole moments along the symmetry coordinates have been computed for D3GeH and DGeH3 by means of the deMon density functional program [St-Amant A \& Salahub D R, Chem phys Lett, 169 (1990) 387] and transformed into those for GeH4, GeD4, and H2GeD2 using relations between the symmetry coordinates for T-d C-3 nu and C-2 nu molecules. Dipole moment derivatives along the normal coordinates of vibration have been calculated using the force field for GeH4 and compared with the available experimental data.},
	keywords = {METHANE, SPECTRA},
	isbn = {0376-4710},
	url = {<Go to ISI>://A1995RW56600002},
	author = {Papousek, D. and Papouskova, D. and Chong, D. P.}
}
@article {6985,
	title = {THE NOVEL SOLID-STATE AND SOLUTION PHASE PHOTOCHEMISTRY OF DIMETHYL 9-CHLOROMETHYL-9,10-DIHYDRO-9,10-ETHENOANTHRACENE-11,12-DICARBOXYLATE},
	journal = {Journal of Photochemistry and Photobiology a-Chemistry},
	volume = {57},
	number = {1-3},
	year = {1991},
	note = {ISI Document Delivery No.: FJ781Times Cited: 10Cited Reference Count: 8},
	month = {Apr},
	pages = {21-26},
	type = {Article},
	abstract = {Although the triplet excited state behavior of dimethyl 9-chloromethyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate (5) is normal, di-pi-methane photorearrangement to a 4:1 mixture of regioisomers 6 and 7, its singlet excited state reactivity is unusual and involves the formation of the novel photoproducts 8 and 9. The mechanism by which these products are formed is thought to involve photorearrangement to the 1,4-biradical 10 followed by a non-concerted chlorine atom migration. Photoproducts 8 and 9 are more prevalent in solid state photolyses compared with those carried out in solution, a result that may be related to a favorable (4.28 angstrom) intermolecular C...Cl contact in crystals of 5.},
	keywords = {METHANE},
	isbn = {1010-6030},
	url = {<Go to ISI>://A1991FJ78100004},
	author = {Chen, J. X. and Pokkuluri, P. R. and Scheffer, J. R. and Trotter, J.}
}
@article {6985,
	title = {THE NOVEL SOLID-STATE AND SOLUTION PHASE PHOTOCHEMISTRY OF DIMETHYL 9-CHLOROMETHYL-9,10-DIHYDRO-9,10-ETHENOANTHRACENE-11,12-DICARBOXYLATE},
	journal = {Journal of Photochemistry and Photobiology a-Chemistry},
	volume = {57},
	number = {1-3},
	year = {1991},
	note = {ISI Document Delivery No.: FJ781Times Cited: 10Cited Reference Count: 8},
	month = {Apr},
	pages = {21-26},
	type = {Article},
	abstract = {Although the triplet excited state behavior of dimethyl 9-chloromethyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate (5) is normal, di-pi-methane photorearrangement to a 4:1 mixture of regioisomers 6 and 7, its singlet excited state reactivity is unusual and involves the formation of the novel photoproducts 8 and 9. The mechanism by which these products are formed is thought to involve photorearrangement to the 1,4-biradical 10 followed by a non-concerted chlorine atom migration. Photoproducts 8 and 9 are more prevalent in solid state photolyses compared with those carried out in solution, a result that may be related to a favorable (4.28 angstrom) intermolecular C...Cl contact in crystals of 5.},
	keywords = {METHANE},
	isbn = {1010-6030},
	url = {<Go to ISI>://A1991FJ78100004},
	author = {Chen, J. X. and Pokkuluri, P. R. and Scheffer, J. R. and Trotter, J.}
}
