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

ABSTRACT: 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 = NMe₂, NH₂, OH, OMe, CH₃, H, F, Cl, CF₃, CN, CHO, COMe, CONH₂, COOH, NO₂, NO) has revealed inductive interactions, which are through bonds.

SUBMITTER: Szatylowicz H 

PROVIDER: S-EPMC6641047 | biostudies-literature | 2017 May

REPOSITORIES: biostudies-literature