Abstract:
:Vertical ionization energies (VIEs) of medazepam, nordazepam and their molecular subunits have been calculated using the electron propagator method in the P3/CEP-31G* approximation. Vertical electron affinities (VEAs) have been obtained with a ∆SCF procedure at the DFT-B3LYP/6-31+G* level of theory. Excellent correlations have been achieved between IE(calc) and IE(exp), allowing reliable assignment of the ionization processes. Our proposed assignment differs in many instances from that previously reported in the literature. The electronic structure of the frontier Dyson orbitals shows that the IE and EA values of the benzodiazepines can be modulated by substitution at the benzene rings. Hardness values, evaluated as (IE - EA)/2, follow the trend of the experimental singlet transition energies. Medazepam is a less hard (i.e., less stable) compound than nordazepam.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Millefiori S,Alparone Adoi
10.1007/s00894-010-0723-7subject
Has Abstractpub_date
2011-02-01 00:00:00pages
281-7issue
2eissn
1610-2940issn
0948-5023journal_volume
17pub_type
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