MNDO CI study of the photoisomerization about polar double bonds

✍ Scribed by Peter Ertl

• Book ID: 104582855
• Publisher: John Wiley and Sons
• Year: 1990
• Tongue: English
• Weight: 310 KB
• Volume: 38
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560380219

✦ Synopsis

Abstract

Cis‐trans photoisomerization of ethylene, some of its methyl and fluoro derivatives, methaniminium, and aminoborane was studied and twisted biradical geometries of these molecules in S~o~, S~1~, and S~2~ states were optimized using the half‐electron version of the MNDO method with configuration interaction. The results are quite satisfactory, in good agreement with available ab initio data.