@article {1456,
	title = {Group 4 bis(pyrimidinoxide) complexes. Investigations of electronic effects in catalytic hydroamination},
	journal = {Organometallics},
	volume = {25},
	number = {22},
	year = {2006},
	note = {ISI Document Delivery No.: 094IJTimes Cited: 22Cited Reference Count: 130Lee, Alison V. Schafer, Laurel L.},
	month = {Oct},
	pages = {5249-5254},
	type = {Review},
	abstract = {Substituted pyrimidinols, acidic aromatic alcohols, were used as proligands to synthesize metal complexes of Ti and Zr. These new pseudotetrahedral complexes were investigated as catalysts for the hydroamination of alkynes and alkenes. The stabilized anion of the pyrimidinoxide ligand results in enhanced electrophilicity at the metal center. These electronically modified complexes are catalytically active, but their enhanced reactivity results in reduced selectivity in comparison with the related bis(phenoxide) complexes in alkyne hydroamination. This reactivity was used to advantage in the cyclohydroamination of select aminoalkene substrates with the Zr bis(pyrimidinoxide) complex.},
	keywords = {ALKENES, ANTI-MARKOVNIKOV HYDROAMINATION, ARYLOXIDE, BIS(AMIDATE) TITANIUM PRECATALYST, HYDROAMINATION, IMIDO COMPLEXES, INTERMOLECULAR, LIGANDS, MEDIATED INTRAMOLECULAR, OXIDATIVE AMINATION, TERMINAL ALKYNES},
	isbn = {0276-7333},
	url = {<Go to ISI>://000241232800013},
	author = {Lee, A. V. and Schafer, L. L.}
}
@article {1287,
	title = {Structure, bonding, and reactivity of Ti and Zr amidate complexes: DFT and X-ray crystallographic studies},
	journal = {Inorganic Chemistry},
	volume = {44},
	number = {24},
	year = {2005},
	note = {ISI Document Delivery No.: 986ZLTimes Cited: 21Cited Reference Count: 75},
	month = {Nov},
	pages = {8680-8689},
	type = {Article},
	abstract = {Easily prepared and highly modular organic amide proligands have been used to synthesize a series of new bis(amidate)-bis(amido) Ti and Zr complexes via protonolysis. These complexes have been structurally characterized by NMR spectroscopy and X-ray crystallography. The solid-state molecular structures of these complexes indicate that the amidate ligands bind to the metal centers in an exclusively bidentate fashion, resulting in discrete monomeric species. Geometric isomerism in these species is highly dependent upon the steric characteristics of the proligands utilized in the synthesis. In solution, these complexes are observed to isomerize on the NMR time scale, with one isomer being predominant. Bonding in the bis(amidate)-bis(amido) complexes was investigated by DFT calculations. The geometric isomers predicted by theory matched the experimentally observed results, within experimental error. The orbitals associated with amidate-metal bonding are energetically well below the frontier orbitals. The HOMO in these complexes is a pi orbital associated with amido ligand-to-metal bonding character, while the LUMO in all cases is a vacant d orbital on the metal center.},
	keywords = {ALKYNYL GROUPS, C-H BONDS, ENHANCED REACTIVITY, HYDROAMINATION, IMIDO COMPLEXES, INTERMOLECULAR, OLEFIN POLYMERIZATION, PROPYLENE POLYMERIZATION, SI-H, TITANIUM CATALYSTS, ZIRCONIUM(IV) COMPLEXES},
	isbn = {0020-1669},
	url = {<Go to ISI>://000233488100008},
	author = {Thomson, R. K. and Zahariev, F. E. and Zhang, Z. and Patrick, B. O. and Wang, Y. A. and Schafer, L. L.}
}
@article {1287,
	title = {Structure, bonding, and reactivity of Ti and Zr amidate complexes: DFT and X-ray crystallographic studies},
	journal = {Inorg. Chem.},
	volume = {44},
	number = {24},
	year = {2005},
	note = {ISI Document Delivery No.: 986ZLTimes Cited: 21Cited Reference Count: 75},
	month = {Nov},
	pages = {8680-8689},
	type = {Article},
	abstract = {<p>Easily prepared and highly modular organic amide proligands have been used to synthesize a series of new bis(amidate)-bis(amido) Ti and Zr complexes via protonolysis. These complexes have been structurally characterized by NMR spectroscopy and X-ray crystallography. The solid-state molecular structures of these complexes indicate that the amidate ligands bind to the metal centers in an exclusively bidentate fashion, resulting in discrete monomeric species. Geometric isomerism in these species is highly dependent upon the steric characteristics of the proligands utilized in the synthesis. In solution, these complexes are observed to isomerize on the NMR time scale, with one isomer being predominant. Bonding in the bis(amidate)-bis(amido) complexes was investigated by DFT calculations. The geometric isomers predicted by theory matched the experimentally observed results, within experimental error. The orbitals associated with amidate-metal bonding are energetically well below the frontier orbitals. The HOMO in these complexes is a pi orbital associated with amido ligand-to-metal bonding character, while the LUMO in all cases is a vacant d orbital on the metal center.</p>},
	keywords = {ALKYNYL GROUPS, C-H BONDS, ENHANCED REACTIVITY, HYDROAMINATION, IMIDO COMPLEXES, INTERMOLECULAR, OLEFIN POLYMERIZATION, PROPYLENE POLYMERIZATION, SI-H, TITANIUM CATALYSTS, ZIRCONIUM(IV) COMPLEXES},
	isbn = {0020-1669},
	url = {<Go to ISI>://000233488100008},
	author = {Thomson, R. K. and Zahariev, F. E. and Zhang, Z. and Patrick, B. O. and Y. A. Wang* and L. L. Schafer*}
}
@article {5159,
	title = {A thermodynamic study of 1-propanol-glycerol-H2O at 25 degrees C: Effect of glycerol on molecular organization of H2O},
	journal = {Journal of Solution Chemistry},
	volume = {30},
	number = {11},
	year = {2001},
	note = {ISI Document Delivery No.: 514HPTimes Cited: 29Cited Reference Count: 36},
	month = {Nov},
	pages = {1007-1028},
	type = {Article},
	abstract = {The excess chemical potential, partial molar enthalpy, and volume of 1-propanol were determined in ternary mixtures of 1-propanol-glycerol-H2O at 25degreesC. The mole fraction dependence of all these thermodynamic functions was used to elucidate the effect of glycerol on the molecular organization of H2O. The glycerol molecules do not exert a hydrophobic effect on H2O. Rather, the hydroxyl groups of glycerol, perhaps by forming clusters via its alkyl backbone with hydroxyl groups pointing outward, interact with H2O so as to reduce the characteristics of liquid H2O. The global hydrogen bond probability and, hence, the percolation nature of the hydrogen bond network is reduced. In addition, the degree of fluctuation inherent in liquid H2O is reduced by glycerol perhaps by participating in the hydrogen bond network via OH groups. At infinite dilution, the pair interaction coefficients in enthalpy were evaluated and these data suggest a possibility that the interaction is mediated through H2O.},
	keywords = {1-propanol-glycerol-H2O, AQUEOUS-SOLUTIONS, CHEMICAL-POTENTIALS, effect of glycerol on H2O, enthalpy of 1-propanol, ENTROPIES, excess chemical potential, fluctuations, interactions, INTERMOLECULAR, INTERMOLECULAR INTERACTIONS, MIXING SCHEMES, partial molar, PARTIAL MOLAR ENTHALPIES, partial molar volume of 1-propanol, TERT-BUTANOL, VOLUMES, WATER},
	isbn = {0095-9782},
	url = {<Go to ISI>://000173433400005},
	author = {Parsons, M. T. and Westh, P. and Davies, J. V. and Trandum, C. and To, E. C. H. and Chiang, W. M. and Yee, E. G. M. and Koga,Yoshikata}
}
@article {3833,
	title = {Linewidths and shifts of very low temperature CO in He: A challenge for theory or experiment?},
	journal = {Journal of Chemical Physics},
	volume = {105},
	number = {10},
	year = {1996},
	note = {ISI Document Delivery No.: VF657Times Cited: 35Cited Reference Count: 42},
	month = {Sep},
	pages = {4005-4014},
	type = {Article},
	abstract = {The pressure broadening and shifting coefficients for pure rotational transitions of CO in a He bath gas at very low temperatures are calculated from the best available potential energy surfaces, and compared with very recent measurements by M. M. Beaky, T. M. Goyette, and F. C. De Lucia [J. Chem. Phys. 105, 3994 (1996)]. The results obtained for two recent empirical potentials determined from fits to Van der Waals spectra, and for a recent high quality purely ab initio surface, are consistent with one another. The best of the spectroscopic potentials also yields good agreement with high temperature virial coefficients and transport properties. Predictions from all three of these potentials agree with linebroadening and shifting measurements at temperatures above similar to 20 K, but are in substantial disagreement with the measurements at temperatures below 4 K. At present, the source of this discrepancy is not known. (C) 1996 American Institute of Physics.},
	keywords = {CARBON-MONOXIDE, FORCES, INFRARED-SPECTRUM, INTERMOLECULAR, MOLECULES, POTENTIAL-ENERGY SURFACE, PRESSURE-BROADENING PARAMETERS, ROTATIONAL-EXCITATION, SCATTERING, SPECTROSCOPY, TRIATOMIC-MOLECULES, VANDERWAALS},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1996VF65700013},
	author = {Thachuk, M. and Chuaqui, C. E. and LeRoy, R. J.}
}
