Formamide, formamidic acid, and amidine water complexes were studied using 3‐21G fully optimized structures and 6–31G energies. Hydrogen bonding and a water‐mediated tautomerism mechanism were examined. The optimized complexes show that relaxation of the monomers has occurred. Hydrogen bond lengths and energies fall within the range of values found using other basis sets and other comparable systems.
ASJC Scopus subject areas
- Computational Mathematics