Analysis of Ring-Opening Reaction between Bisphenol A and Epichlorohydrin by the Method of Quantum Chemical Calculating-Reference-Cited by-同舟云学术

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

Published:2011-03 Issue: Volume:221 Page:180-183
ISSN:1662-8985
Container-title:Advanced Materials Research
language:
Short-container-title:AMR

Author:

Li Jian¹,Yu Xun Zhang²,Zhang Kai³

Affiliation:

1. Hubei Automotive Industries Institute

2. Shanghai FRP Research Institute

3. CSIC

Abstract

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.

Publisher

Trans Tech Publications, Ltd.

Subject

General Engineering

Link

https://www.scientific.net/AMR.221.180.pdf

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