TY - JOUR
T1 - Theoretical study of the molecular properties of benzyl azide, 2-, 3- and 4-methyl benzyl azide
AU - Santos, José Paulo
AU - Costa, Maria de Lourdes
AU - Olariu, Romeo Iulian
AU - Parente, Fernando
PY - 2006/9
Y1 - 2006/9
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=33746926790&partnerID=8YFLogxK
U2 - 10.1140/epjd/e2006-00117-0
DO - 10.1140/epjd/e2006-00117-0
M3 - Article
AN - SCOPUS:33746926790
SN - 1434-6060
VL - 39
SP - 379
EP - 384
JO - European Physical Journal D
JF - European Physical Journal D
IS - 3
ER -