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

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.

• Periodical: Advanced Materials Research (Volume 221)
• Pages: 180-183
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.221.180
• Online since: March 2011
• Authors: Jian Li, Xun Zhang Yu, Kai Zhang
• Keywords: Bisphenol A, Density Function Theory (DFT), Epichlorohydrin, IRC, Quantum Chemical Analysis, Ring-Opening

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