Naslov
Intrinsic Proton Affinity of Substituted Aromatics

Autori
Maksić, Zvonimir B. ; Eckert-Maksić, Mirjana

Vrsta, podvrsta i kategorija rada
Poglavlja u knjigama, pregledni

Knjiga
Intrinsic Proton Affinity of Substituted Aromatics

Urednik/ci
Politzer, P. ; Maksić, Z.B.

Izdavač
Elsevier

Grad
Amsterdam

Godina
1998

Raspon stranica
203-235

Ključne riječi
absolute proton affinity, intrinsic basicity, additivity rule

Sažetak
It is shown that the MP2(fc)/6-31G*//HF/6-31G* + ZPE(HF/6-31G*) model reproduces very well the experimental proton affinities in a large number of substituted benzenes and naphthalenes. Extensive applications of this model revealed that the proton affinity of polysubstituted aromatics followed a simple additivity rule, which have been rationalized by the ISA (independent substituent approximation) model. Performance of this model is surprisingly good. Applications of proton affinities, obtained by the transparent and intuitively appealing ISA model, in interpreting directional ability of substituents in the electrophylic substitution reactions of aromatics are briefly discussed.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA