稀有气体-过渡金属配合物：在固态稀有气体基质中，氩原子和氙原子对VO₂和VO₄的配位作用。

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

作者信息

Zhao Yanying, Gong Yu, Chen Mohua, Zhou Mingfei

机构信息

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

出版信息

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

DOI:10.1021/jp056476s

PMID:16451016

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.

摘要

基质隔离红外光谱和量子化学计算结果表明，氧化钒VO₂和VO₄在形成稀有气体配合物时会与稀有气体原子配位。结果表明，在固体稀有气体基质中，VO₂能与两个Ar或Xe原子配位，VO₄能与一个Ar或Xe原子配位。因此，被困在固体稀有气体基质中的VO₂和VO₄分子应被视为VO₂(Ng)₂和VO₄(Ng)（Ng = Ar或Xe）配合物。在CCSD(T)//B3LYP理论水平下，VO₂(Ar)₂、VO₂(Xe)₂、VO₄(Ar)和VO₄(Xe)配合物的总V-Ng结合能预计分别为12.8、18.2、5.0和7.3 kcal/mol。