Quantum Chemical Calculation of Propylene Oxide Ring-Opening Esterification
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.
Jinglong Bu, Zhengyi Jiang and Sihai Jiao
M. Zhang et al., "Quantum Chemical Calculation of Propylene Oxide Ring-Opening Esterification", Advanced Materials Research, Vols. 150-151, pp. 1254-1257, 2011