量子电子学报2007，Vol.24Issue(2)：146-152,7.
Li+附着CH3-nFnO2过氧自由基:络合物Li+-CH3-nFnO2(n=0～3)结构与性质的研究
Li+ ion attached to fluoromethyl peroxyl radicals: structure and properties of Li+-CH3-nFnO2(n = 0 ～ 3) Complexes
摘要
Abstract
The equilibrium geometries, harmonic vibrational frequencies, natural bond orbital (NBO) charge distributions, and the affinity energies of Li+ attachment to CH3-nFnO2(n = 0 ～ 3)have been investigated using ab initio molecular orbital theory and density functional theory (DFT).The structures were determined using unrestricted second order Mφller-Plesset(UMP2) and unrestricted Beck's three-parameter Lee-Yang-Parr(UB3LYP) theories in conjunction with 6-31G (d, p),6-311G (d, p), 6-311+G (d, p), 6-311G (2d, p) and 6-311+G (2df, 2p) basis sets, and the stretching vibrational frequencies were investigated for CH3-nFnO2 and CH3-nFnO2-Li+, using optimized geometries at the same levels. The calculated vibrational frequencies of radicals at UB3LYP/6-311G(d, p) levels were consistent well with the experimental data. The affinity energies of Li+attachment to CH3-nFnO2(n = 0 ～ 3), calculated by DFT and ab intio are all large which suggest that CH3-nFnO2-Li+ complexes could be possibly detected as stable species in gas phase by ion attachment mass spectrometry.关键词
光谱学/离子附着质谱/分子轨道理论/密度泛涵理论/氟甲基过氧自由基Key words
spectroscopy/ion attachment mass spectrometry/ab initio molecular orbital theory/density functional theory/fluoromethyl peroxyl分类
化学化工引用本文复制引用
程爽,李海洋..Li+附着CH3-nFnO2过氧自由基:络合物Li+-CH3-nFnO2(n=0～3)结构与性质的研究[J].量子电子学报,2007,24(2):146-152,7.基金项目
Project Supported by the National Nature Science Foundation of China and the Center for Computational Science, Hefei Institutes of Physical Sciences (0330405002) （0330405002）
