화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.98, No.4, 1180-1184, 1994
Ab Initio Study of the Base-Catalyzed-Hydrolysis of Methyl Formate
The intrinsic reaction coordinate pathway for the gas-phase, base-catalyzed hydrolysis of methyl formate has been determined using ab initio molecular orbital calculations at the MP2/6-31+G(d)//RHF/6-31+G(d) level of theory. Intermediate structures along the reaction pathway include an ion-dipole complex between the reactants, two conformationally distinct tetrahedral intermediates, and a hydrogen-bonded complex between the products.