Conformational and tautomeric equilibria of formohydroxamic acid in the gas phase and in aqueous solution
by Stinchcomb, David M.; Pranata, Julianto
The extent of tautomerism and conformational isomerism in formohydroxamic acids was explored using ab initio calculations. Several new conformers were identified, as well as a new tautomeric form that may be viewed as the N-oxide of imidic acid. In most cases, these new isomers are less stable than those previously discussed in the literature. Hydration effects were explored using AM1-SM2 and PM3-SM3 calculations. The new N-oxide tautomers were found to be preferentially stabilized compared to the gas phase, but not to the extent of making them competitive with the global minimum.
- Journal of Molecular Structure-Theochem
- Start Page
- 2210-2728; 0166-1280