Theoretical Considerations Concerning Hammett's Equation. III. sgr;hyphen;Values for Pyridine and Other Azahyphen;Substituted Hydrocarbons

摘要

Electron distributions in pyridine, pyrimidine, quinoline, isoquinoline, acridine, phenazine, and phenanthridine have been calculated by the LCAO MO method, and used to calculate Hammett's sgr;hyphen;values for the different positions in these compounds. The values are compared with the experimental values available for pyridine, quinoline, and isoquinoline, and satisfactory agreement is obtained. Formulas are given for the calculation of sgr;hyphen;values of similar compounds.