C-H AND C-NO2 DISSOCIATION-ENERGIES IN SOME AZINES AND NITROAZINES

Authors
POLITZER P MURRAY JS CONCHA MC
Citation
P. Politzer et al., C-H AND C-NO2 DISSOCIATION-ENERGIES IN SOME AZINES AND NITROAZINES, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(33), 1998, pp. 6697-6701
Citations number
35
Categorie Soggetti
Chemistry Physical
Journal title
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory → ACNP
ISSN journal
10895639
Volume
102
Issue
33
Year of publication
1998
Pages
6697 - 6701
Database
ISI
SICI code
1089-5639(1998)102:33<6697:CACDIS>2.0.ZU;2-V
Abstract
Structures and energies have been computed for six azines, their monon itro derivatives, and the radicals formed by loss of a hydrogen or a n itro group. A density functional procedure (B3P86/6-31fG*) was used. Relative stabilities within isomeric groups are compared, and 20 C-H a nd C-NO2 dissociation energies are presented. The results are viewed a s demonstrating the importance of the electron-attracting powers of th e ring nitrogens.