Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 136, Issue 13, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3700085
Keywords
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Funding
- National Science Foundation (NSF) Division of Chemistry (Chemical Structure, Dynamics and Mechanisms) [CHE-1012351]
- American Chemical Society
- Kentucky Science and Engineering Foundation
- Direct For Mathematical & Physical Scien [1012351] Funding Source: National Science Foundation
- Division Of Chemistry [1012351] Funding Source: National Science Foundation
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Monobenzene complexes of yttrium (Y), lanthanum (La), and lutetium (Lu), M(C6H6) (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(C6H6) are 5.0908 (6), 4.5651 (6), and 5.5106 (6) eV, and the metal-ligand stretching frequencies of [M(C6H6)](+) are 328, 295, and 270 cm(-1) for M = Y, La, and Lu, respectively. The ground states of M(C6H6) and [M(C6H6)](+) are (2)A(1) and (1)A(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(2)E(2)+1(2)A(1)+2(2)E(2)) circle times e(2) at C-6v symmetry. In addition, the study shows that spectroscopic behaviors of Y(C6H6) and La(C6H6) are similar to each other, but different from that of Lu(C6H6). (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3700085]
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