TY - JOUR
T1 - Computational study on the ionization energies of benzyl azide and its methyl derivatives
AU - Pinto, Rui Montenegro
AU - Dias, António Alberto
AU - Costa, Maria de Lourdes
AU - Santos, José Paulo
N1 - Funding Information:
This research was supported in part by FCT Project No. POCTI/0303/2003 (Portugal), financed by the European Community Fund FEDER. R.M. Pinto would also like to acknowledge Fundação para a Ciência e Tecnologia for the grant ( SFRH/BD/40308/2007 ).
PY - 2010/5/30
Y1 - 2010/5/30
N2 - 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 Møller-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.
AB - 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 Møller-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.
KW - Ab initio
KW - Benzyl azide
KW - Ionization energy
KW - Photoelectron spectroscopy
UR - http://www.scopus.com/inward/record.url?scp=77950458368&partnerID=8YFLogxK
U2 - 10.1016/j.theochem.2010.02.011
DO - 10.1016/j.theochem.2010.02.011
M3 - Article
AN - SCOPUS:77950458368
SN - 0166-1280
VL - 948
SP - 15
EP - 20
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
IS - 1-3
ER -