ISSN:
0894-3230
Keywords:
Organic Chemistry
;
Physical Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Physics
Notes:
The molecular structure of [4]paracyclophane was optimized at the semiempirical MNDO and the ab initio STO-3G level. A comparison of the results showed that the benzene ring is much less bent at the STO-3G level. Although some bond alternation is predicted at both levels of theory, the aromatic carbon-carbon bond lengths are still in the range typical of highly delocalized compounds. The calculated strain energy [SE(tot.)] of [4]paracyclophane is larger for the STO-3G structure. Nevertheless, the distributions of SE(tot.) over the bent benzene ring [SE(bb.)] and the oligomethylene bridge [SE(br.)] are the same for the MNDO and STO-3G structures.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/poc.610030505
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