Li+ Ion Attachment to Chloromethyl and Chlorofluoromethyl Peroxyl Radicals: Structures and Properties of CHnCl3-nO2-Li+ and CFnCl3-nO2-Li+ (n=0-3) Complexes

• 来源期刊: 中国化学（英文版）
• 年，卷（期）: 2006,（7）
• 页码范围: 849-854
• 页数: 6页
• 语种: 英文

摘要

The structures and stabilities of these still experimentally unknown CHnCl3-nO2-Li+ and CFnCl3-nO2-Li+ ions have been theoretically investigated by ab initio molecular orbital theory and density functional theory (DFF) in conjunction with the 6-311G(d,p), 6-311 + G(d,p), 6-311 + G(2d,p) and 6-311 + G(2df,2p) basis sets. The optimized geometries, chemical bonding and NBO analysis indicate that these complexes of CHnCl3-nO2-Li+ and CFnCl3-nO2-Li+ exist as ion-dipole molecules. The calculated affinity energies of these species exceed 41.9 kJ/mol, which are large enough to suggest the possibility that these title complexes could be detected as stable species in gas phase by Li+ ion attachment mass spectrometry.