Ab Initio Study of the Base-Catalyzed-Hydrolysis of Methyl Formate
by Pranata, J.
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.
- Journal
- Journal of Physical Chemistry
- Volume
- 98
- Issue
- 4
- Year
- 1994
- Start Page
- 1180-1184
- URL
- https://dx.doi.org/10.1021/j100055a023
- ISBN/ISSN
- 0022-3654
- DOI
- 10.1021/j100055a023