User: Guest  Login
Title:

Vibrational frequencies and ionization energy of bis(η6-benzene)chromium as studied by density functional theory

Document type:
Zeitschriftenaufsatz
Author(s):
Ketkov, Sergey Yu; Selzle, Heinrich L.
Abstract:
The geometry of the bis(η6-benzene)chromium neutral mol. (1) and its cation (1+) were optimized at various DFT levels using LSDA, GGA and hybrid functionals. An increase in the Cr-C distances and a decrease in the C-H distances on ionization is obsd. The vibrational frequencies of 1, 1+ and their deuterated derivs. as well as the ionization potentials of the neutral mols. were calcd. and compared with the exptl. data obtained for the gas-phase species. An excellent agreement with the expt. was a...     »
Keywords:
Local density approximation (local spin d. approxn. vibrational frequencies, zero point energies and ionization energy of bis(η6-benzene)chromium as studied by d. functional theory) Molecular structure (optimized vibrational frequencies, zero point energies and ionization energy of bis(η6-benzene)chromium as studied by d. functional theory) Cations Ionization potential Vibrational frequency (vibrational frequencies, zero point energies and ionization energy of bis(η6-benzene)chromium as studied...     »
Congress title:
CAN 148:517797 29-11 Organometallic and Organometalloidal Compounds G. A. Razuvaev Institute of Organometallic Chemistry RAS, Nizhny Novgorod, Russia. Journal 0942-9352 1271-54-1 (Bis(η6-benzene)chromium); 11077-44-4; 11077-47-7; 73550-82-0 Role: PRP (Properties) (vibrational frequencies, zero point energies and ionization energy of bis(η6-benzene)chromium as studied by d. functional theory)
Journal title:
Z. Phys. Chem. (Muenchen, Ger.)
Year:
2007
Journal volume:
221
Journal issue:
5
Pages contribution:
597-607
Fulltext / DOI:
doi:10.1524/zpch.2007.221.5.597
 BibTeX