Ab Initio Quantum Chemistry Study of Formamide-Formamidic Acid Tautomerization

摘要

Ab Initio electronic structure calculations using analytical energy derivativemethods and automated potential energy surface walking techniques have been carried out on the tautomerization reaction path connecting formamide (F) H2N-CHO, through a transition state (TS), to formamidic acid (FA) HN-CHOH. The zero-point corrected F yields FA, and F yields TS energy differences are predicted to be 12.1 kcal/mol and 48.9 kcal/mol, respectively, when configuration interaction methods are used to treat electron correlation. Isotopic substitution of F to