Quantum Chemical Calculation of Maleic Anhydride Ring-opening Reaction

机译：马来酸酐开环反应的量子化学计算

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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.

机译：通过高斯03计算马来酸酐开环的反应。本文以B3LYP / 6-31G为基础，采用密度泛函理论（DFT）方法研究了顺丁烯二酸酐和乙醇的几何构型。通过TS法发现马来酸酐开环反应的过渡态（Ts1，Ts2），并通过IRC计算证明。结果表明，从反应物到产物，能量降低约129.25337kJ / mol。计算结果表明，反应放热，与实验吻合良好。

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来源
《International conference on multi-functional materials and structures》|2009年|p.1193-1196|共4页
会议地点 Qingdao(CN)
作者
Ming ZHANG; Zhixiong HUANG; QIN Yan;
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作者单位

School of Materials Science and Engineering, Wuhan University of Technology, Luoshi Road, Wuhan 430070, P.R.China;

School of Materials Science and Engineering, Wuhan University of Technology, Luoshi Road, Wuhan 430070, P.R.China;

School of Materials Science and Engineering, Wuhan University of Technology, Luoshi Road, Wuhan 430070, P.R.China;

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中图分类工程材料学;
关键词
maleic anhydride; transient formation; IRC;

机译：马来酸酐瞬时形成； IRC;

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Quantum Chemical Calculation of Maleic Anhydride Ring-opening Reaction

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