Revised Interpretations of Electronic Substituent Constants Using Electron Number Analysis and Molecular Electrostatic Potential

概要

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The substituent constants for sigma-inductive effect, called iota of σ_x, were reproduced by calculation using the Takano-Hosoya-Iwata electron number (THIEN). The differences in electron numbers at a distance of R from a central atom were most effective in reproducing the sigma-inductive subsituent constants, when R was set equal to 132.5 pm. On the other hand, averaged molecular electrostatic potentials reproduced well the substituent constants for electronic field effects, called σ_I or σ_F. These results indicate that the electronic substituent constants can be determined nonempirically by calculation based on quantum chemistry.
社団法人日本薬学会の論文
1991-10-25