Identification of Second Shell Coordination in Transition Metal Species Using Theoretical XANES: Example of Ti-O-(C, Si, Ge) Complexes

Charles S. Spanjers, Pascal Guillo, T. Don Tilley, Michael J. Janik, Robert M. Rioux

Research output: Contribution to journalArticle

1 Scopus citations

Abstract

X-ray absorption near-edge structure (XANES) is a common technique for elucidating oxidation state and first shell coordination geometry in transition metal complexes, among many other materials. However, the structural information obtained from XANES is often limited to the first coordination sphere. In this study, we show how XANES can be used to differentiate between C, Si, and Ge in the second coordination shell of Ti-O-(C, Si, Ge) molecular complexes based on differences in their Ti K-edge XANES spectra. Experimental spectra were compared with theoretical spectra calculated using density functional theory structural optimization and ab initio XANES calculations. The unique features for second shell C, Si, and Ge present in the Ti K pre-edge XANES are attributed to the interaction between the Ti center and the O-X (X = C, Si, or Ge) antibonding orbitals.

Original languageEnglish (US)
Pages (from-to)162-167
Number of pages6
JournalJournal of Physical Chemistry A
Volume121
Issue number1
DOIs
StatePublished - Jan 12 2017

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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