Trends in Covalency for d- and f-Element Metallocene Dichlorides Identified Using Chlorine K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory.

We describe the use of Cl K-edge X-ray absorption spectroscopy (XAS) and both ground-state and time-dependent hybrid density functional theory (DFT) to probe the electronic structure and determine the degree of orbital mixing in M-Cl bonds for (CMe)MCl (M = Ti, 1; Zr, 2; Hf, 3; Th, 4; U, 5), where w...

Descripción completa

Detalles Bibliográficos

Publicado en:	Journal of the American Chemical Society Vol. 131; no. 34; pp. 12125 - 12137
Autores principales:	Kozimor, Stosh A., Ping Yang, Batista, Enrique R., Boland, Kevin S., Burns, Carol J., Clark, David L., Conradson, Steven D., Martin, Richard L., Wilkerson, Marianne P., Wolfsberg, Laura E.
Formato:	Artículo
Publicado:	American Chemical Society 9/2/2009
Materias:	Metallocenes Chlorine Extended X-ray absorption fine structure Density functionals Radioactive substances Cathode rays
Acceso en línea:	Ver este registro en EBSCOhost