首页   按字顺浏览 期刊浏览 卷期浏览 Orbital topology. II. Orbital mapping of unsymmetrical molecules. A survey of the therm...
Orbital topology. II. Orbital mapping of unsymmetrical molecules. A survey of the thermal isomerizations of dewar isomers of isoelectronically substituted benzenes, cyclopentadienes, and cyclopentadienyl ions

 

作者: Donald R. Kelsey,  

 

期刊: Journal of Computational Chemistry  （WILEY Available online 1980）
卷期: Volume 1, issue 1  

页码: 21-29

 

ISSN:0192-8651

 

年代: 1980

 

DOI:10.1002/jcc.540010103

 

出版商: John Wiley&Sons, Inc.

 

数据来源: WILEY

 

摘要:

AbstractOrbital mapping analysis, based on EHT and CNDO/2 semiempirical molecular orbitals, has been used to survey the thermal, disrotatory, ring‐opening isomerizations of bicyclo[2.2.0]hexa‐2,5‐dienes (Dewar benzenes), bicyclo[2.1.0]pent‐2‐enes, and bicyclo[2.1.0]pent‐2‐en‐5‐yl ions to their planar isomers. Results indicate that isoelectronic substitution (CH replaced by C−, O+, N, NH+, etc.) in the molecular framework may favor allowed thermal reactions in some cases, in contrast to the disallowed reaction predicted for the

 

点击下载:  PDF (774KB)



返 回