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ADDITIVITY OF PROTON AFFINITIES IN DISUBSTITUTED NAPHTHALENES

✍ Scribed by M. Eckert-Maksić; M. Klessinger; I. Antol; Z. B. Maksić

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
114 KB
Volume
10
Category
Article
ISSN
0894-3230

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✦ Synopsis

It is shown, by the MP2(fc)/6-31G**//HF/6-31G* + ZPE(HF/6-31G*) theoretical model and subsequent use of homodesmic reactions, that the absolute proton affinities in disubstituted naphthalenes involving F and CN substituents satisfy the simple additivity rule, which was previously found to hold in polysubstituted benzenes, the average absolute error being close to 1 kcal mol Ϫ 1 . The origin of the remarkable additivity of substituent effects in determining proton affinities in substituted aromatics and the variations in the values are briefly discussed.

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