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

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 achieved at the BPW91/TZVP level of theory for all the mol. parameters studied including a neg. shift of the ionization energy on deuteration. [on SciFinder(R)]     «

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...     »

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 by d. functional theory) bisbenzene chromium sandwich compd vibrational frequency ionization energy benzenechromium cation sandwich vibrational frequency zero point ionization energy     «

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...     »