José Paulo Santos
Professor Catedrático do Departamento de Física da FCT/UNL
DF - FCT NOVA, Quinta da Torre, 2829 -516 MONTE DA CAPARICA , PORTUGAL (email)
Theoretical study of the molecular properties of benzyl azide, 2-, 3- and 4-methyl benzyl azide
- Citation:
- Santos, J. P., M. L. Costa, R. I. Olariu, and F. Parente. "Theoretical study of the molecular properties of benzyl azide, 2-, 3- and 4-methyl benzyl azide." The European Physical Journal D - Atomic, Molecular and Optical Physics 39 (2006): 379-384.
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.
Notes:
31.15.Ar - Ab initio calculations. 33.15.Bh - General molecular conformation and symmetry; stereochemistry. 33.15.Dj - Interatomic distances and angles. 33.15.Ry - Ionization potentials, electron affinities, molecular core binding energy.