Noble gas-transition-metal complexes: coordination of VO2 and VO4 by Ar and Xe atoms in solid noble gas matrixes

Yanying Zhao; Yu Gong; Mohua Chen; Mingfei Zhou

doi:10.1021/jp056476s

Noble gas-transition-metal complexes: coordination of VO2 and VO4 by Ar and Xe atoms in solid noble gas matrixes

J Phys Chem A. 2006 Feb 9;110(5):1845-9. doi: 10.1021/jp056476s.

Authors

Yanying Zhao¹, Yu Gong, Mohua Chen, Mingfei Zhou

Affiliation

¹ Department of Chemistry & Laser Chemistry Institute, Shanghai Key Laboratory of Molecular Catalysts and Innovative Materials, Fudan University, Shanghai 200433, People's Republic of China.

PMID: 16451016
DOI: 10.1021/jp056476s

Abstract

The matrix isolation infrared spectroscopic and quantum chemical calculation results indicate that vanadium oxides, VO2 and VO4, coordinate noble gas atoms in forming noble gas complexes. The results showed that VO2 coordinates two Ar or Xe atoms and that VO4 coordinates one Ar or Xe atom in solid noble gas matrixes. Hence, the VO2 and VO4 molecules trapped in solid noble gas matrixes should be regarded as the VO2(Ng)2 and VO4(Ng) (Ng = Ar or Xe) complexes. The total V-Ng binding energies were predicted to be 12.8, 18.2, 5.0, and 7.3 kcal/mol, respectively, for the VO2(Ar)2, VO2(Xe)2, VO4(Ar), and VO4(Xe) complexes at the CCSD(T)//B3LYP level of theory.