Structures, Vibrational Spectra, and Relative Energetics of CH3COIO3 Isomers

• 来源期刊: 中国化学（英文版）
• 年，卷（期）: 2008,（6）
• 页码范围: 983-992
• 页数: 10页
• 语种: 英文

摘要

The structures,vibrational spectra,relative energetics,and enthalpies of formation of CH3COlO3 isomers have been investigated with B3LYP,B3P86 and B3PW91 methods in conjugation with the 6-31+G(d),6-311+G(d,p)and 6-311++G(3df,3pd) basis sets.The CH3COOIO2 structure was found to be the most stable form among the isomers with an estimated enthalpy of formation of -314.6 kJ·mol-1.The enthalpies of formation for CH3COOOOI,CH3COOOIO and CH3COIO3 are -180.7,-184.9 and -50.6 kJ·mol-1,respectively.The implication of the formation of CH3COIO3 isomers from the atmospheric cross-reactions of the acetylperoxy (CH3COO2) and iodine monoxide (IO) radicals was examined and the possible dissociation products of the most likely CH3COIO3 isomers were determined.