The heats of formation, АН"'; ‚Беа!s оЁ tautomerization, 6AH°t; dipole moments, and vertical ionization potentials of sixteen 2-, 4-, and 5-substituted 1,3-azaphospholes and the parent compound itself were calculated for isolated molecules and for molecules embedded into a dielectric medium, using semiempirical АМI parametrization. Methyl-, carboxy-, formoxy-, and nitrogroups were used as substituents to azaphosphole ring carbon atoms. The solvent effect of dielectric medium was modelled by the seli-consistent reaction field technique. The NH-form is predicted to be the predominant tautomer for all compounds in both media studied. However, in low dielectric media other tautomers may be present in some amount which can lead to alterations of reaction mechanisms in these media.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.