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...

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Bibliographic Details

Published in:	Journal of the American Chemical Society Vol. 135; no. 39; pp. 14731 - 14741
Main Authors:	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.
Format:	Article
Published:	American Chemical Society 10/2/2013
Subjects:	Carbon Group 14 elements X-ray absorption Electromagnetic wave absorption Time-dependent density functional theory
Online Access:	View this record in EBSCOhost