ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The geometries of a fourfold bridged tricyclo[4.2.0.02,5]octa-3,7-diene (1) and its photoproducts 2 and 3 were calculated by Hartree-Fock ab initio (3-21G and DZP basis) and semiempirical (MNDO, AM1, MINDO /3) methods. It was found that due to the smaller distance between the double bonds in 1 (2.65 Å) as compared to the parent tricyclo[4.2.0.02,5]octa-3,7-diene (4) (2.91 Å), the sequence of the frontier orbitals is different. In the case of 1, the photochemical [2 + 2]cycloaddition is allowed, whereas in 4 it is forbidden. © 1995 by John Wiley & Sons, Inc.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540160104
