Carbon K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory Examination of Metal–Carbon Bonding in Metallocene Dichlorides.

Metal–carbon covalence in (CH)MCl (M = Ti, Zr, Hf) has been evaluated using carbon K-edge X-ray absorption spectroscopy (XAS) as well as ground-state and time-dependent hybrid density functional theory (DFT and TDDFT). Differences in orbital mixing were determined experimentally using transmission X...

Descripción completa

Detalles Bibliográficos

Publicado en:	Journal of the American Chemical Society Vol. 135; no. 39; pp. 14731 - 14741
Autores principales:	Minasian, Stefan G., Keith, Jason M., Batista, Enrique R., Boland, Kevin S., Kozimor, Stosh A., Martin, Richard L., Shuh, David K., Tyliszczak, Tolek, Vernon, Louis J.
Formato:	Artículo
Publicado:	American Chemical Society 10/2/2013
Materias:	Carbon Group 14 elements X-ray absorption Electromagnetic wave absorption Time-dependent density functional theory
Acceso en línea:	Ver este registro en EBSCOhost