Rearrangement of substituted 11-phenyl-1H-dibenzo[b,e] [1,4]diazepin-1-oneto dihydrophenazin-1-(2H)-one: a theoretical approach

Authors
Ramirez-G, G Arroyo, MFR Martinez, R Angeles, E
Citation
G. Ramirez-g et al., Rearrangement of substituted 11-phenyl-1H-dibenzo[b,e] [1,4]diazepin-1-oneto dihydrophenazin-1-(2H)-one: a theoretical approach, THEOCHEM, 489(1), 1999, pp. 7-17
Citations number
15
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
01661280 → ACNP
Volume
489
Issue
1
Year of publication
1999
Pages
7 - 17
Database
ISI
SICI code
0166-1280(19991008)489:1<7:ROS1[>2.0.ZU;2-N
Abstract
AM1 calculations were carried out to simulate the two possible pathways of the reaction of 3,3-dimethyl-11-phenyl-1H-dibenz[b,e] [1,4]diazepin-1-ones to 3,3-dimethyl-3,4-dihydrophenazin-1(2H)-ones in the presence of performic acid. Electronic properties and molecular orbitals were analyzed both at t he beginning and during the reaction trajectory. Performic acid electrophil ic reactivity is attributed to LUMO + I orbital. (C) 1999 Elsevier Science B.V. All rights reserved.