Quantum Chemical Calculation of Maleic Anhydride Ring-opening Reaction
The reaction of maleic anhydride ring-opening was calculated by Gaussian03. The Density Function Theory (DFT) method were employed to study the geometries of maleic anhydride and ethanol on the base of B3LYP/6-31G in the paper. The transitional states(Ts1,Ts2) of maleic anhydride ring-opening reaction were found by TS method and were proved by IRC calculation. The results showed that from the reactant to product, the energy reduced about 129.25337kJ/mol,The computation results showed that the reaction was exothermic and matched up well with experiment.
maleic anhydride transient formation IRC
Ming ZHANG Zhixiong HUANG QIN Yan
School of Materials Science and Engineering, Wuhan University of Technology, Luoshi Road, Wuhan 430070, P.R.China
国际会议
青岛
英文
1193-1196
2009-10-09（万方平台首次上网日期，不代表论文的发表时间）