Theoretical study of the structure of radical cations derived from substituted tricyclo[4.1.0.0(2,7)]heptanes

Authors
Zverev, VV Vasin, VA
Citation
Vv. Zverev et Va. Vasin, Theoretical study of the structure of radical cations derived from substituted tricyclo[4.1.0.0(2,7)]heptanes, RUSS J G CH, 70(6), 2000, pp. 921-926
Citations number
23
Categorie Soggetti
Chemistry
Journal title
RUSSIAN JOURNAL OF GENERAL CHEMISTRY
ISSN journal
10703632 → ACNP
Volume
70
Issue
6
Year of publication
2000
Pages
921 - 926
Database
ISI
SICI code
1070-3632(200006)70:6<921:TSOTSO>2.0.ZU;2-E
Abstract
The PM3 procedure was applied to analyze charge and spin density distributi on in radical cations of 1-X-tricyclo[4.1.0.0(2,7)]heptanes (X' = H, CO2Me, SMe; structure A) and products of their thermal isomerization with complet ely broken central bicyclobutane C-1-C-7 bond (B), broken peripheral C-1-C- 2 (C) and C-2-C-7 bonds (D), and also 1,3-cycloheptadiene structure (E). Th e general trend is successive increase in the relative stability of radical cations in going from structure A to E.