Theoretical study of the molecular properties of benzyl azide, 2-, 3- and 4-methyl benzyl azide

Abstract

Ab initio and density functional calculations have been performed to study the benzyl azide, 2-, 3- and 4-methyl benzyl azides. Several molecular properties, such as conformational equilibrium, optimal geometry, and vibrational frequencies, have been computed for these molecules. Ionisation energies were also computed.