Paper Title:
Quantum Chemical Calculation of Propylene Oxide Ring-Opening Esterification
  Abstract

The reaction of Propylene oxide(PO) ring-opening esterification was calculated by Gaussian03. The Density Function Theory (DFT) method was employed to study the geometries of PO and Maleic anhydride(MAH) reaction product obtained with the ethanol induced on the base of B3LYP/6-31G in the paper. The transitional states(Ts1,Ts2) of PO ring-opening esterification were found by TS method and were proved by IRC calculation. The results showed that from the reactant to product, the energy reduced about 799.07093 kJ/mol, The computation result showed that the reaction was exothermic.

  Info
Periodical
Advanced Materials Research (Volumes 150-151)
Edited by
Jinglong Bu, Zhengyi Jiang and Sihai Jiao
Pages
1254-1257
DOI
10.4028/www.scientific.net/AMR.150-151.1254
Citation
M. Zhang, W. C. Huang, Y. Qin, Z. X. Huang, "Quantum Chemical Calculation of Propylene Oxide Ring-Opening Esterification", Advanced Materials Research, Vols. 150-151, pp. 1254-1257, 2011
Online since
October 2010
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Price
$32.00
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