Electronic states and pseudo Jahn-Teller distortion of heavy metal-monobenzene complexes: M(C 6H 6) (M = Y, La, and Lu)

Yang Liu, Sudesh Kumari, Mourad Roudjane, Shenggang Li, Dong Sheng Yang

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19 Scopus citations


Monobenzene complexes of yttrium (Y), lanthanum (La), and lutetium (Lu), M(C 6H 6) (M Y, La, and Lu), were prepared in a laser-vaporization supersonic molecular beam source and studied by pulsed-field ionization zero electron kinetic energy (ZEKE) spectroscopy and ab initio calculations. The calculations included the second-order perturbation, the coupled cluster with single, double, and perturbative triple excitation, and the complete active space self-consistent field methods. Adiabatic ionization energies and metal-benzene stretching frequencies of these complexes were measured for the first time from the ZEKE spectra. Electronic states of the neutral and ion complexes and benzene ring deformation were determined by combining the spectroscopic measurements with the theoretical calculations. The ionization energies of M(C 6H 6) are 5.0908 (6), 4.5651 (6), and 5.5106 (6) eV, and the metal-ligand stretching frequencies of M(C 6H 6) are 328, 295, and 270 cm -1 for M Y, La, and Lu, respectively. The ground states of M(C 6H 6) and M(C 6H 6) are 2A 1 and 1A 1, respectively, and their molecular structures are in C 2v point group with a bent benzene ring. The deformation of the benzene ring upon metal coordination is caused by the pseudo Jahn-Teller interaction of (1 2E 21 2A 12 2E 2) e 2 at C 6v symmetry. In addition, the study shows that spectroscopic behaviors of Y(C 6H 6) and La(C 6H 6) are similar to each other, but different from that of Lu(C 6H 6).

Original languageEnglish
Article number134310
JournalJournal of Chemical Physics
Issue number13
StatePublished - Apr 7 2012

Bibliographical note

Funding Information:
We are grateful for the financial support from the National Science Foundation (NSF) Division of Chemistry (Chemical Structure, Dynamics and Mechanisms, Grant No. CHE-1012351). We also acknowledge additional support from the donors of the Petroleum Research Fund of the American Chemical Society and the Kentucky Science and Engineering Foundation.

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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