| Institution: | (1) Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, Monte de Caparica, 2825-114 Caparica, Portugal and Centro de Física Atómica da Universidade de Lisboa, Av. Prof. Gama Pinto 2, 1649-003 Lisboa, Portugal;(2) CEFITEC, Faculdade de Ciências e Tecnologia, Monte de Caparica, 2825-114 Caparica, Portugal;(3) Department of Analytical Chemistry, Faculty of Chemistry, Al. I. Cuza University of Iasi, Carol I Boulevard 11, Iasi, 700506, Romania |
| 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. |
