Rearrangement of 2,3-dihydro-1,2-diazepin-4-ol. Behavior of the molecular orbitals

Authors
Galicia, GR Garcia, J Rubio, M
Citation
Gr. Galicia et al., Rearrangement of 2,3-dihydro-1,2-diazepin-4-ol. Behavior of the molecular orbitals, THEOCHEM, 458(3), 1999, pp. 239-248
Citations number
12
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
01661280 → ACNP
Volume
458
Issue
3
Year of publication
1999
Pages
239 - 248
Database
ISI
SICI code
0166-1280(19990122)458:3<239:RO2BOT>2.0.ZU;2-8
Abstract
Our research was carried out by AM1 semiempirical calculations in order to show the reaction mechanism of the rearrangement of 2,3-dihydro-1,2-diazepi n-4-ol to 8-oxa-1,2-diazabicyclo[3.2.1]octene. We will show three different routes for these rearrangements. The molecular reactivity was established starting from the molecular orbitals, mainly the frontier molecular orbital s and some of their neighbors. (C) 1999 Elsevier Science B.V. All rights re served.