Analysis of Ring-Opening Reaction Between Bisphenol A and Epichlorohydrin by the Method of Quantum Chemical Calculating

被引：3

作者：

Li, Jian ^{[1
]}

Yu, Xunzhang ^{[2
]}

Zhang, Kai ^{[3
]}

机构：

[1] Hubei Automot Ind Inst, Dept Mat Engn, Shiyan 442002, Peoples R China

[2] Shanghai FRP Res Inst, Shanghai 201404, Peoples R China

[3] CSIC, 712th Res Inst, Wuhan 430064, Peoples R China

来源：

ADVANCED POLYMER SCIENCE AND ENGINEERING | 2011年 / 221卷

关键词：

Bisphenol A; Epichlorohydrin; Ring-opening; Quantum chemical analysis; IRC; DFT;

D O I：

10.4028/www.scientific.net/AMR.221.180

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

The ring-opening reaction between bisphenol A and epichlorohydrin was calculated by Gaussian03. The Density Function Theory (DFT) method were employed to study the geometry structures of bisphenol A and epichlorohydrin and the product was obtained on the base of B3LYP/6-31G+ model in this paper. The transitional states (Ts1, Ts2) during the ring-opening process were found by TS method and the energy changing of the system was proved by IRC calculation. Results showed that the energy reduced by 64.37726kJ/mol during the ring-opening process. The product was confirmed to be thermodynamically stable.

引用

页码：180 / +

页数：2

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