ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
Orbital 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 parent hydrocarbons.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540010103
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