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Geometrical substituent parameters for benzene derivatives: inductive and resonance effects

โœ Scribed by Aldo Domenicano; Peter Murray-Rust


Publisher
Elsevier Science
Year
1979
Tongue
French
Weight
231 KB
Volume
20
Category
Article
ISSN
0040-4039

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โœฆ Synopsis


A full set of geometrical parameters describing the effect of 21 substituents on the internal angles of the benzene ring has been derived by linear regression from many structural results. The parameters are shown to reflect the inductive and resonance effects of the substituents.


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The geometrical parameters for benzene, fluorobenzene, and cyanobenzene have been calculated using the 6-31G\*(5D) and 6-31G\*\* basis sets, and, in addition, the 6-31 + G\*(5D) basis set in the case of fluorobenzene. Compared to previous results obtained using the 6-31G basis set there are minor ch