https://doi.org/10.1140/epjd/e2006-00117-0
Theoretical study of the molecular properties of benzyl azide, 2-, 3- and 4-methyl benzyl azide
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
Corresponding author: a jps@fct.unl.pt
Received:
13
December
2005
Revised:
14
March
2006
Published online:
7
June
2006
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.
PACS: 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
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2006
