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 structures of fluorobenzene, 1,3-difluorobenzene, 1,3,5-trifluorobenzene, 1,2,3-trifluorobenzene, pentafluorobenzene, and hexafluorobenzene have been determined by the ab initio gradient method with a 4-21 basis set. Approximate corrections have been developed to yield re and r0 structures so that comparison can be made with the available experimental information. The C—F bond distance decreases in a uniform manner with increasing fluorination of the ring, either on adjacent or on meta sites. The ring structure also shows systematic deformation, with a decrease of about 0.01 Å in the C—C bond length adjacent to the point of substitution and an increase of about 2.5˚ in the ring angle at the substitution site in those cases where the requirement of ring closure permits.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540030309
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