Inductive or Field Substituent Effect? Quantum Chemical Modeling of Interactions in 1-Monosubstituted Bicyclooctane Derivatives

摘要

Inductive substituent constants were obtained for systems lacking the resonance effect. The application of the charge of the substituent active region concept to study the substituent effect in 1-X-substituted bicyclooctane derivatives (B3LYP/6-311++G** calculations, X = NMe_(2), NH_(2), OH, OMe, CH_(3), H, F, Cl, CF_(3), CN, CHO, COMe, CONH_(2), COOH, NO_(2), NO) has revealed inductive interactions, which are through bonds.