Naslov
Additivity of proton affinities in disubstituted naphthalenes

Autori
Eckert-Maksić, Mirjana ; Klessinger, Martin ; Antol, Ivana ; Maksić, Zvonimir B.

Izvornik
Journal of physical organic chemistry (0894-3230) 10 (1997), 6; 415-419

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
proton affinities; additivity; disubstituted naphthalenes

Sažetak
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(-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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA