Determining Relative f and d Orbital Contributions to M-Cl Covalency in MCl (M = Ti, Zr, Hf, U) and UOCl Using Cl K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory.

Chlorine K-edge X-ray absorption spectroscopy (XAS) and ground-state and time-dependent hybrid density functional theory (DFT) were used to probe the electronic structures of O-MCl²- (M = Ti, Zr, Hf, U) and C-UOCl-, and to determine the relative contributions of valence 3d, 4d, 5d, 6d, and 5f orbita...

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Publicado en:	Journal of the American Chemical Society Vol. 134; no. 12; pp. 5586 - 5598
Autores principales:	Minasian, Stefan G., Keith, Jason M., Batista, Enrique R., Boland, Kevin S., Clark, David L., Conradson, Steven D., Kozimor, Stosh A., Martin, Richard L., Schwarz, Daniel E., Shuh, David K., Wagner, Gregory L., Wilkerson, Marianne P., Wolfsberg, Laura E., Ping Yang
Formato:	Artículo
Publicado:	American Chemical Society 3/28/2012
Materias:	Atomic orbitals Metal complexes Covalent bonds Electronic structure X-ray spectroscopy Density functionals
Acceso en línea:	Ver este registro en EBSCOhost