Intrinsic proton affinity of substituted aromatics
作者： Zvonimir B. Maksić , Mirjana Eckert-Maksić
DOI: 10.1016/S1380-7323(98)80010-1
关键词: Affinities 、 Computational chemistry 、 Stereochemistry 、 Electrophilic substitution 、 Proton affinity 、 Chemistry 、 Proton 、 Additive function
摘要: It is shown that the MP2(fc) /6-31 G * // HF + ZPE (HF )/6-31 ) model reproduces very well experimental proton affinities in a large number of substituted benzenes and naphthalenes. Extensive applications this revealed affinity polysubstituted aromatics followed simple additivity rule, which have been rationalized by ISA (independent substitutent approximation) model. Performance surprisingly good. Applications affinities, obtained transparent intuitively appealing model, interpreting directional ability substituents electrophilic substitution reactions are briefly discussed.
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