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

Abstract:

Article Preview

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.

Info:

Periodical:

Edited by:

Chuansheng Wang, Lianxiang Ma and Weiming Yang

Pages:

180-183

DOI:

10.4028/www.scientific.net/AMR.221.180

Citation:

J. Li et al., "Analysis of Ring-Opening Reaction between Bisphenol A and Epichlorohydrin by the Method of Quantum Chemical Calculating", Advanced Materials Research, Vol. 221, pp. 180-183, 2011

Online since:

March 2011

Export:

Price:

$35.00

In order to see related information, you need to Login.

In order to see related information, you need to Login.