@article {2544,
	title = {Synthesis and structural studies of amido, hydrazido and imido zirconium(IV) complexes incorporating a diamido/diamine cyclam-based ligand},
	journal = {Dalton Transactions},
	number = {36},
	year = {2009},
	note = {ISI Document Delivery No.: 490IKTimes Cited: 4Cited Reference Count: 83Munha, Rui F. Veiros, Luis F. Duarte, M. Teresa Fryzuk, Michael D. Martins, Ana M.},
	pages = {7494-7508},
	type = {Article},
	abstract = {The preparation, characterisation and structural analysis of a series of zirconium(IV) complexes that incorporate the diamido/diamine macrocyclic ligand Bn(2)Cyclam (Bn(2)Cyclam = 1,8-dibenzyl-1,4,8,11-tetraazacyclotetradecane) are described. The reaction of one or two equivalents of the appropriate LiNHR reagents with [(Bn(2)Cyclam)ZrCl2] give the corresponding amido-chloride [(Bn(2)Cyclam)ZrCl(NHR)] (R = Bu-t, Ph-2,Ph-6-iPr) or bis(amido) [(Bn(2)Cyclam) Zr(NHR)(2)] (R = Pr-i, Bu-t, Ph-2,Ph-6-Me) complexes, respectively. Treatment of [(Bn(2)Cyclam)ZrCl(NH2,6- iPrPh)] with one equiv. of MgClMe gives the base-free, monomeric imido complex [(Bn(2)Cyclam)Zr(N2,6-iPrPh)]. The reaction of the tBu analog with MgClMe generates a dimeric bridging imido species [{(Bn(2)Cyclam)Zr}(2)(mu-NR)(2)], which can also be obtained by thermal decomposition of [(Bn(2)Cyclam)Zr(NHtBu)(2)] in toluene. The bis(hydrazido) complex [(Bn(2)Cyclam)Zr(NHNPh2)(2)] was obtained by reaction of [(Bn(2)Cyclam)ZrCl2] and two equiv. of LiNHNPh2. A hydrazido-chloride compound [(Bn(2)Cyclam)ZrCl(N(Ph)NBu(Ph))] was generated in a one-pot reaction between [(Bn(2)Cyclam)ZrCl2], LiBu and azobenzene. DFT calculations on [(Bn(2)Cyclam)ZrXY] complexes indicate that the coordination geometry adopted by these species is dictated by the steric bulk of the ligands X and Y, varying between six-coordinate prismatic and four-coordinate tetrahedral.},
	keywords = {ASYMMETRIC HYDROAMINATION, BASIS, BASIS-SETS, CATALYTIC HYDROAMINATION, EFFECTIVE CORE POTENTIALS, GAUSSIAN-TYPE, INTRAMOLECULAR HYDROAMINATION, MOLECULAR-ORBITAL METHODS, ORGANIC-MOLECULES, POLARIZATION FUNCTIONS, TRANSITION-METALS},
	isbn = {1477-9226},
	url = {<Go to ISI>://000269493900025},
	author = {Munha, R. F. and Veiros, L. F. and Duarte, M. T. and Fryzuk,Michael D. and Martins, A. M.}
}
@article {1572,
	title = {Synthesis, reactivity, and DFT studies of tantalum complexes incorporating diamido-N-heterocyclic carbene ligands. Facile endocyclic C-H bond activation},
	journal = {Journal of the American Chemical Society},
	volume = {128},
	number = {38},
	year = {2006},
	note = {ISI Document Delivery No.: 085OFTimes Cited: 25Cited Reference Count: 73Spencer, Liam P. Beddie, Chad Hall, Michael B. Fryzuk, Michael D.},
	month = {Sep},
	pages = {12531-12543},
	type = {Article},
	abstract = {The syntheses of tantalum derivatives with the potentially tridentate diamido-N-heterocyclic carbene (NHC) ligand are described. Aminolysis and alkane elimination reactions with the diamine-NHC ligands, (Ar)[NCN]H-2 (where (Ar)[NCN]H-2 = (ArNHCH2CH2)(2)(C3N2); Ar = Mes, p-Tol), provided complexes with a bidentate amide-amine donor configuration. Attempts to promote coordination of the remaining pendent amine donor were unsuccessful. Metathesis reactions with the dilithiated diamido-NHC ligand ((Ar)[NCN]-Li-2) and various ClxTa(NR{\textquoteright}(2))(5-x) precursors were successful and generated the desired octahedral (Ar)[NCN]TaClx(NR{\textquoteright}(2))(3-x) complexes. Attempts to prepare trialkyl tantalum complexes by this methodology resulted in the formation of an unusual metallaaziridine derivative. DFT calculations on model complexes show that the strained metallaaziridine ring forms because it allows the remaining substituents to adopt preferable bonding positions. The calculations predict that the lowest energy pathway involves a tantalum alkylidene intermediate, which undergoes C-H bond activation R to the amido to form the metallaaziridine moiety. This mechanism was confirmed by examining the distribution of deuterium atoms in an experiment between (Mes)[NCN]Li-2 and Cl2Ta(CD2Ph)(3). The single-crystal X-ray structures of (p-Tol)[NCNH]Ta(NMe2)(4) (3), (Mes)[NCNH]Ta=CHPh(CH2Ph)(2) (4), (p-Tol)[NCN]Ta(NMe2)(3) (7), (Mes)[NCCN]Ta((CH2Bu)-Bu-t)(2) (11), and (Mes)[NCCN]-TaCl((CH2Bu)-Bu-t) (14) are included.},
	keywords = {COORDINATION CHEMISTRY, CRYSTAL-STRUCTURE, EFFECTIVE CORE POTENTIALS, GAUSSIAN-TYPE BASIS, METAL-CARBON BONDS, METHODS, MOLECULAR-ORBITAL, ORGANIC-MOLECULES, SET MODEL CHEMISTRY, STABLE CARBENES, STRUCTURAL-CHARACTERIZATION},
	isbn = {0002-7863},
	url = {<Go to ISI>://000240612700055},
	author = {Spencer, L. P. and Beddie, C. and Hall, M. B. and Fryzuk,Michael D.}
}
@article {1169,
	title = {Intermolecular activation of hydrocarbon C-H bonds initiated by the tungsten hydrocarbyl hydrido complexes Cp*W(NO)(R)(H)(PMe3) (R = alkyl, aryl)},
	journal = {Organometallics},
	volume = {24},
	number = {4},
	year = {2005},
	note = {ISI Document Delivery No.: 896HITimes Cited: 5Cited Reference Count: 32},
	month = {Feb},
	pages = {638-649},
	type = {Article},
	abstract = {trans-CP*W(NO)(CH2EMe3)(H)(PMe3) (E = C, Si) complexes can be prepared by the hydrogenation at 1 atm of the appropriate Cp*W(NO)(CH2EMe3)(2) precursor in the presence of a slight excess of PMe3. (Our designation of a particular geometrical isomer as cis or trans in this family of complexes indicates the relative positions of the hydrocarbyl and the hydrido ligands in the base of a four-legged piano-stool molecular structure.) The use of D-2 in place of H-2 during these syntheses affords the corresponding trans-Cp*W(NO)(CH2EMe3)(D)(PMe3) (E = C, Si) complexes. The cis-Cp*W(NO)(CH2EMe3)(H)(PMe3) isomers are obtainable by C-H bond-activation reactions of the trans precursors. Thus, activation of SiMe4 by trans-Cp*W(NO)(CH2CMe3)(H)(PMe3) under ambient conditions produces cis-Cp*W(NO)(CH2SiMe3)(H)(PMe3). Similarly, activations of C6H6 and C6D6 at 20-27 degreesC by the trans-Cp*W(NO)(CH2EMe3)(H)(PMe3) complexes produce cis-Cp*W(NO)(C6H5)(H)(PMe3) and cisCp*W(NO)(C6D5)(D)(PMe3), respectively, and the solid-state molecular structure of the latter complex has been established by a single-crystal X-ray crystallographic analysis. Kinetic, mechanistic, and theoretical investigations of these benzene C-H activation processes are consistent with initial trans to cis isomerization of the reactants followed by intramolecular reductive elimination of EMe4 to form the 16-electron Cp*W(NO)(PMe3) intermediate. Subsequent oxidative addition of the incoming benzene substrate to this coordinatively unsaturated intermediate produces the final cis hydrido phenyl complex. These single C-H activation processes are the requisite first steps in the development of these organometallic complexes as catalysts for the selective functionalization of hydrocarbons. All new complexes have been characterized by conventional spectroscopic methods.},
	keywords = {CALCULATIONS, density, EFFECTIVE CORE POTENTIALS, MOLECULAR, MOLYBDENUM, ORGANOMETALLIC NITROSYL CHEMISTRY, REACTIVITY},
	isbn = {0276-7333},
	url = {<Go to ISI>://000226924800024},
	author = {Lee, K. and Legzdins,Peter and Pamplin, C. B. and Patrick, B. O. and Wada, K.}
}
@article {1270,
	title = {Lewis adducts of the side-on end-on dinitrogen-bridged complex [{(NPN)Ta}(2)(mu-H)(2)(mu-eta(1):eta(2)-N-2)] with AlMe3, GaMe3, and B(C6F5)(3): Synthesis, structure, and spectroscopic properties},
	journal = {Chemistry-a European Journal},
	volume = {11},
	number = {2},
	year = {2005},
	note = {ISI Document Delivery No.: 887VLTimes Cited: 12Cited Reference Count: 49},
	month = {Jan},
	pages = {604-618},
	type = {Article},
	abstract = {{Reaction of the side-on end-on dinitrogen complex [{(NPN)Ta}(2)(mu- H)(2)(mu-eta(1):eta(2)-N-2)] (1; in which NPN= (PhNSiMe2CH2)(2)PPh), with the Lewis acids XR3 results in the adducts [{(NPN)Ta}(2)(mu-H)(2)(mu-eta(1):eta(2)-NNXR3)]},
	keywords = {CHEMISTRY, CLEAVAGE, COORDINATED, density functional calculations, DINITROGEN, DINITROGEN COMPLEXES, DINUCLEAR TANTALUM COMPLEX, EFFECTIVE CORE POTENTIALS, FIXATION, MOLECULAR CALCULATIONS, MOLYBDENUM CENTER, N-2 LIGAND, NITROGEN, Raman spectroscopy, REACTIVITY, tantalum, TRIS(PENTAFLUOROPHENYL)BORANE},
	isbn = {0947-6539},
	url = {<Go to ISI>://000226333500014},
	author = {Studt, F. and MacKay, B. A. and Johnson, S. A. and Patrick, B. O. and Fryzuk,Michael D. and Tuczek, F.}
}
@article {994,
	title = {Spectroscopic properties and quantum chemistry-based normal coordinate analysis (QCB-NCA) of a dinuclear tantalum complex exhibiting the novel side-on end-on bridging geometry of N-2: Correlations to electronic structure and reactivity},
	journal = {Journal of the American Chemical Society},
	volume = {126},
	number = {1},
	year = {2004},
	note = {ISI Document Delivery No.: 761ZMTimes Cited: 16Cited Reference Count: 40},
	month = {Jan},
	pages = {280-290},
	type = {Article},
	abstract = {The vibrational properties and the electronic structure of the side-on end-on N-2-bridged Ta complex ([NPN]Ta(mu-H))(2)(mu-eta(1):eta(2)-N-2) (1) (where [NPN] = (PhNSiMe2CH2)(2)PPh) are analyzed. Vibrational characterization of the Ta-2(mu-N-2)(mu-H)(2) core is based on resonance Raman and infrared spectroscopies evaluated with a novel quantum chemistry-based normal coordinate analysis (QCB-NCA). The N-N stretching frequency is found at 1165 cm(-1) exhibiting a N-15(2) isotope shift of -37 cm(-1). Four other modes of the Ta2N2H2 core are observed between 430 and 660 cm(-1). Two vibrations of the bridging hydrido ligands are also identified in the spectra. On the basis of experimental frequencies and the QCB-NCA procedure, the N-N force constant is determined to be 2.430 mdyn -Angstrom(-1). The Ta-N force constants are calculated to be 2.517 mdyn Angstrom(-1) for the Ta-eta(1)-N-2 bond and 1.291 and 0.917 mdyn Angstrom(-1) for the Ta-eta(2)-N-2 bonds, respectively. DFT calculations on 1 suggest that the bridging dinitrogen ligand carries a charge of -1.1, which is equally distributed over the two nitrogen atoms. However, orbital analysis reveals that the terminal nitrogen makes lower contributions to the pi orbitals and much higher contributions to the pi* orbitals of the N-2 ligand than the bridging nitrogen. This suggests that reactions of the dinitrogen ligand with electrophiles should preferentially occur at the terminal N atom, in agreement with experimental results.},
	keywords = {ACTIVATION, CLEAVAGE, DINITROGEN FIXATION, EFFECTIVE CORE POTENTIALS, FUNCTIONALIZATION, LIGAND, MOLECULAR CALCULATIONS, MOLYBDENUM, NITROGEN-FIXATION, REDUCTION PATHWAY},
	isbn = {0002-7863},
	url = {<Go to ISI>://000187945400064},
	author = {Studt, F. and MacKay, B. A. and Fryzuk,Michael D. and Tuczek, F.}
}
@article {763,
	title = {Intermolecular activation of hydrocarbon C-H bonds under ambient conditions by 16-electron neopentylidene and benzyne complexes of molybdenum},
	journal = {Journal of the American Chemical Society},
	volume = {125},
	number = {23},
	year = {2003},
	note = {ISI Document Delivery No.: 687CXTimes Cited: 62Cited Reference Count: 62},
	month = {Jun},
	pages = {7035-7048},
	type = {Article},
	abstract = {Cp*Mo(NO)(CH2CMe3)(2) (1), a complex with alpha-agostic C-(HMo)-Mo-... interactions, evolves neopentane in neat hydrocarbon solutions at room temperature and forms the transient 16-electron alkylidene complex, Cp*Mo(NO)(=CHCMe3), which subsequently activates solvent C-H bonds. Thus, it reacts with tetramethylsilane or mesitylene to form Cp*Mo(NO)(CH2CMe3)(CH2SiMe3) (2) or Cp*Mo(NO)(CH2CMe3)(eta(2)-CH2C6H3-3,5-Me-2) (3), respectively, in nearly quantitative yields. Under identical conditions, 1 in p-xylene generates a mixture of Sp(2) and Sp(3) C-H bond activation products, namely Cp*Mo(NO)(CH2CMe3)(C6H3-2,5-Me-2) (4, 73\%) and Cp*Mo(NO)(CH2CMe3)(eta(2)-CH2C6H4-4-Me) (5, 27\%). In benzene at room temperature, I transforms to a mixture of Cp*Mo(NO)(CH2CMe3)(C6H5) (6) and Cp*Mo(NO)(C6HS)(2) (7) in a sequential manner. Most interestingly, the thermal activation of 6 at ambient temperatures gives rise to two parallel modes of reactivity involving either the elimination of benzene and formation of Cp*Mo(NO)(=CHCMe3) or the elimination of neopentane and formation of the benzyne complex, Cp*Mo(NO)eta(2)-C6H4). In pyridine, these intermediates are trapped as the isolable 18-electron adducts, Cp*Mo(NO)(=CHCMe3)(NC5H5) (8) and Cp*Mo(NO)(eta(2) -C6H4)(NC5H5) (9), and, in hydrocarbon solvents, they effect the intermolecular activation of aliphatic C-H bonds at room temperature to generate mixtures of neopentyl- and phenyl-containing derivatives. However, the distribution of products resulting from the hydrocarbon activations is dependent on the nature of the solvent, probably due to solvation effects and the presence of sigma- or pi-hydrocarbon complexes on the reaction coordinates of the alkylidene and the benzyne intermediates. The results of DFT calculations on these processes in the gas phase support the existence of such hydrocarbon complexes and indicate that better agreement with experimental observations is obtained when the actual neopentyl ligand rather than the simpler methyl ligand is used in the model complexes.},
	keywords = {BASIS-SETS, EFFECTIVE CORE POTENTIALS, {ARYNE COMPLEXES},
	isbn = {0002-7863},
	url = {<Go to ISI>://000183359300042},
	author = {Wada, K. and Pamplin, C. B. and Legzdins,Peter and Patrick, B. O. and Tsyba, I. and Bau, R.}
}
@article {5196,
	title = {The elusive 16-electron Cp*M(NO)Me-2 (M = Mo, W) complexes and their spontaneous conversions to Cp*M(NMe)(O)Me isomers},
	journal = {Journal of the American Chemical Society},
	volume = {123},
	number = {26},
	year = {2001},
	note = {ISI Document Delivery No.: 447QPTimes Cited: 17Cited Reference Count: 115},
	month = {Jul},
	pages = {6272-6282},
	type = {Review},
	abstract = {Treatment of [Cp*Mo(NO)Cl mu(-Cl)](2) with magnesium (Me2Mg.dioxane, MeMgCl) or aluminum (Me3Al) methylating reagents affords the known compound [Cp*Mo(NO)Me(mu 0Cl)](2) (1). Similar treatment of the dicbloro precursor with MeLi in ethereal solvents generates an equimolar mixture of 1 and the trimethyl "ate" complex, Cp*MoMe3(NO-Li(OEt2)(n)). (2-Et2O). Reaction of 2-Et2O with a source of [Me](+) forms Cp*MoMe3(dropN-OMe) (3), a rare terminal alkoxylimido complex. Metathesis of the chloro ligands of [Cp*Mo-(NO)Cl(mu -Cl)](2) by MeLi in toluene at low temperatures produces the target dimethyl complex. Cp*Mo(NO)-Me-2 (4). in 75\% isolated yield. In solution, 4 is predominantly a monomeric species, whereas in the solid state it adopts a dimeric or oligomeric structure containing isonitrosyl bridges as indicated by IR and N-15/C-13 NMR spectroscopies. Hydrolysis of 4 affords meso- and rac-[Cp*Mo(NO)Me](2)(mu -O)(5), and the reactions of 4 with a range of Lewis bases. L, to form the 18e adducts Cp*Mo(NO)(L)Me-2 (e.g., Cp*Mo(NO)(PMe3)Me-2 (7)), have established it to be the most electrophilic complex of its family. Acidolysis of the methyl groups of 4 is also facile. Most notably, 4 is thermally unstable in solution and undergoes isomerization via nitrosyl N-O bond cleavage to its oxo(imido) form, Cp*Mo(NMe)(O)Me (11), which is isolable from the final reaction mixture as the mu -oxo-bridged adduct formed by 4 and 11, i.e., Cp*Mo(NO)Me2(mu -O)Cp*Mo(NMe)Me (4 <{\textendash} 11). The rate of this isomerization is significantly faster for the tungsten dimethyl complex; hence, Cp*W(NO)- (NO)Me-2 (12) is not isolable free of a supporting donor interaction and can only be isolated as Cp*W(NO)-Me-2(mu -O)Cp*W(NMe)Me (12 <{\textendash} 13) or Cp*W(NO)Me-2(PMe3) (14) adducts.},
	keywords = {ALPHA-OLEFINS, COORDINATED NITRIC-OXIDE, CRYSTAL-STRUCTURE, EFFECTIVE CORE POTENTIALS, INSERTION, LIGAND REDISTRIBUTION REACTIONS, MIGRATORY, MOLECULAR CALCULATIONS, OLEFIN POLYMERIZATION, ORGANOMETALLIC NITROSYL CHEMISTRY, POLYMERIZATION CATALYSTS},
	isbn = {0002-7863},
	url = {<Go to ISI>://000169584200009},
	author = {Sharp, W. B. and Daff, P. J. and McNeil, W. S. and Legzdins,Peter}
}
@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 {4326,
	title = {Density functional study of spin state in CpM(NO)X-2 (M=Mo, Cr; X=Cl, NH2, CH3): Spectrochemical and nephelauxetic effects in organometallic compounds},
	journal = {Organometallics},
	volume = {17},
	number = {4},
	year = {1998},
	note = {ISI Document Delivery No.: YY508Times Cited: 19Cited Reference Count: 83},
	month = {Feb},
	pages = {615-622},
	type = {Article},
	abstract = {The relationship between spin state and metal-ligand bonding interactions in CpM(NO)Xa species was investigated using density functional computational techniques. The geometries of CpM(NO)Cl-2 (M = Cr, Mo), CpCr(NO)(NH2)X, and CpCr(NO)(CH3)X (X = Cl, CH3) were optimized at the DFT-B3LYP level for both the diamagnetic (S = 0) and paramagnetic (S = 1) electronic configurations. While the geometric parameters of the singlet compounds matched well with structures determined experimentally, the Cr-NO bond lengths in the triplet Species exceeded the experimentally observed range by a significant margin, thereby indicating a propensity for nitrosyl-ligand dissociation from the high-spin complexes. The order of relative singlet vs triplet spin-state stability (expressed as Delta Es-t (kcal/mol)) was determined to be CpCr(NO)Cl-2 (8.20) > CpCr(NO)(CH3)Cl (1.52) approximate to CpCr(NO)(NH2)Cl (0.95), > CpCr(NO)(CH3)(2) (-2.37) > CpCr(NO)(NH2)CH3 (-9.55) > CpMQ(NO)Cl-2 (-17.62). The amide pi-donation increases the HOMO-LUMO energy splitting, thus favoring the diamagnetic configuration. The alkyl ligand reduces the electron-electron repulsion through orbital expansion, thereby lowering the relative energy of the singlet state. Extended Huckel molecular-orbital calculations were performed on the DFT-optimized structures to help rationalize the metal-ligand bonding interactions, and interelectron repulsions were quantified by evaluation of the Coulomb (S) and exchange (K) integrals based on the B3LYP-optimized triplet spin-state geometries.},
	keywords = {DINITROGEN CLEAVAGE, EFFECTIVE CORE POTENTIALS, GROUP-6 COMPLEXES, LIGANDS, MOLECULAR CALCULATIONS, NITROSYL CHEMISTRY, OLEFIN POLYMERIZATION, PI-ACCEPTOR, POLYMERIZATION CATALYSTS, TRANSITION-METAL COMPLEXES, X-RAY},
	isbn = {0276-7333},
	url = {<Go to ISI>://000072154500023},
	author = {Legzdins,Peter and McNeil, W. S. and Smith, K. M. and Poli, R.}
}
@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}
}
