Computational study on the ionization energies of benzyl azide and its methyl derivatives

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)C6H4CH2N3, have been calculated with several basis sets, with Moller-Plesset and Hartree-Fock methods. The data are compared to the ionizations energies obtained from Hel 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. (c) 2010 Elsevier B.V. All rights reserved.