Additivity of proton affinities in disubstituted naphthalenes (CROSBI ID 77588)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Eckert-Maksić, Mirjana ; Klessinger, Martin ; Antol, Ivana ; Maksić, Zvonimir B.
engleski
Additivity of proton affinities in disubstituted naphthalenes
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.
proton affinities; additivity; disubstituted naphthalenes
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano