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Sergey Yu. Ketkov, Heinrich L. Selzle

Vibrational Frequencies and Ionization Energy of Bis(η⁶-Benzene)Chromium as Studied by Density Functional Theory

Keywords: MATI, photoionization, organometallic complexes, bisbenzenechromium

The geometry of the bis(η⁶-benzene)chromium neutral molecule 1 and cation 1⁺ have been optimized at various DFT levels with use of LSDA, GGA and hybride functionals. An increase in the Cr–C distances and a decrease in the C–H distances on ionization is observed. The vibrational frequencies of 1, 1⁺ and their deuterated derivatives as well as the ionization potentials of the neutral molecules have been calculated and compared with the experimental data obtained for the gas-phase species. An excellent agreement with the experiment was achieved at the BPW91/TZVP level of theory for all the molecular parameters investigated including a negative shift of the ionization energy on deuteration.

Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0942-9352
Volume: 221, 05/2007
Pages: 597 - 607

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