AM1 computational study of cycloaddition reaction of vinyl sulfene generated from thiete 1,1-dioxide

✍ Scribed by Branko S. Jursic

• Book ID: 102345049
• Publisher: Journal of Heterocyclic Chemistry
• Year: 1997
• Tongue: English
• Weight: 348 KB
• Volume: 34
• Category: Article
• ISSN: 0022-152X
• DOI: 10.1002/jhet.5570340113

✦ Synopsis

Abstract

Theoretical studies of the cycloaddition reaction between vinyl sulfene, norbornene and related systems are presented. Since the parameterized AMI semiempirical method was used, the generated data are only of qualitative value. The vinyl sulfene reactivity was assessed by using frontier molecular orbital (FMO) energy gaps, bond orders, and the charge distribution of the reactants. To obtain more information, as far as the reaction outcome and its feasibility, the transition state structures and activation barriers for competitive pathways are computed.