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)
Computational study on the ionization energies of benzyl azide and its methyl derivatives
- Citation:
- Pinto, R. M., A. A. Dias, M. L. Costa, and J. P. Santos. "Computational study on the ionization energies of benzyl azide and its methyl derivatives." Journal of Molecular Structure: THEOCHEM 948 (2010): 15-20.
Abstract:
Ionization energies of benzyl azide (BA), C6H5CH2N3, its methyl derivatives, 2-, 3- and 4-methyl benzyl azide and (1-azidoethyl)benzene (2-, 3- and 4-MBA and 1-AEB), (CH3)C6H4CH2 N3, have been calculated with several basis sets, with M¯ller-Plesset and Hartree-Fock methods. The data are compared to the ionizations energies obtained from HeI photoelectron spectroscopy (UVPES) experiments, in order to support the correct assignment of the bands. The nature and character of the molecular orbitals are also discussed.