CFA FCT/UNL is one of the two scientific groups of Centro de Física Atómica (CFA). Most of its members belong to Faculdade de Ciências e Tecnologia da Universidade Nova de Lisboa (FCTUNL).
Computational study on the ionization energies of benzyl azide and its methyl derivatives
| Title | Computational study on the ionization energies of benzyl azide and its methyl derivatives |
| Publication Type | Journal Article |
| Year of Publication | 2010 |
| Authors | Pinto, R. M., Dias A. A., Costa M. L., and Santos J. P. |
| Journal | Journal of Molecular Structure: THEOCHEM |
| Volume | 948 |
| Pagination | 15-20 |
| Type of Article | doi: DOI: 10.1016/j.theochem.2010.02.011 |
| ISBN Number | 0166-1280 |
| Keywords | Ab initio, Benzyl azide, Ionization energy, Photoelectron spectroscopy |
| 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. |
| URL | http://www.sciencedirect.com/science/article/B6TGT-4YDT3SS-1/2/5a8220b271efdcb2d81ee68dfcd0d0a7 |
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