Theoretical study of the pseudo-jahn-teller effect in the edge-sharing bioctahedral complex Mo2(DXyIF)2(O2CCH 3)22-O)2

Justyna M. Zurek, Martin J. Paterson

Research output: Contribution to journalArticle

Abstract

A study of the D2h to C2h pseudo-Jahn-Teller distortion in the edge-sharing bioctahedral complex Mo2(DXyIF) 2(O2CCH3)22-O) 2 is presented. We have performed extensive density functional theory (DFT) and complete active space self-consistent field (CASSCF) calculations. For both the full target complex and a model derived by replacing xylyl and methyl groups with hydrogens we observe that the central Mo22-O)2 motif displays C2h rather than D 2h symmetry. Analytical CASSCF frequency calculations prove that the rhomboidal distortion of the complex from D2h to C2h is due to a vibronic mixing of the ground electronic state and a low-lying pd* excited state. © 2009 American Chemical Society.

Original languageEnglish
Pages (from-to)10652-10657
Number of pages6
JournalInorganic Chemistry
Volume48
Issue number22
DOIs
Publication statusPublished - 16 Nov 2009

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