THEORETICAL-STUDY ON A METHYLENE REARRANGEMENT WITH DI-PI RADICAL AS INTERMEDIATE

Authors
WANG HX SHANG ZF CHEN L PAN YM ZHAO XZ
Citation
Hx. Wang et al., THEORETICAL-STUDY ON A METHYLENE REARRANGEMENT WITH DI-PI RADICAL AS INTERMEDIATE, Huaxue xuebao, 56(8), 1998, pp. 766-772
Citations number
8
Categorie Soggetti
Chemistry
Journal title
Huaxue xuebao → ACNP
ISSN journal
05677351
Volume
56
Issue
8
Year of publication
1998
Pages
766 - 772
Database
ISI
SICI code
0567-7351(1998)56:8<766:TOAMRW>2.0.ZU;2-6
Abstract
The semi - empirical method AM1 was used to study the reaction pathway of the thermal isomerization of a homoazulene(1,5 - methano[10] annul ene). The conclusion that there is a ground - state di - pi - methane radical rearrangement in the reaction pathway is obtained. The geometr y, energies of each stationary point in the reaction pathway and the a ctivation energies of each step in the reaction pathway are also calcu lated.