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.

@article{Kozimor2009TrendsIC,
  title={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.},
  author={Stosh A Kozimor and Ping Yang and Enrique R Batista and Kevin S. Boland and Carol Jean Burns and David L. Clark and Steven D Conradson and Richard L. Martin and Marianne P Wilkerson and Laura E. Wolfsberg},
  journal={Journal of the American Chemical Society},
  year={2009},
  volume={131 34},
  pages={
          12125-36
        }
}
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 (C(5)Me(5))(2)MCl(2) (M = Ti, 1; Zr, 2; Hf, 3; Th, 4; U, 5), where we can directly compare a class of structurally similar compounds for d- and f-elements. Pre-edge features in the Cl K-edge XAS data for the group IV transition-metals 1-3 provide direct… CONTINUE READING
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