The study of homo energy for showing the basicity and charges on nitrogen atoms obtained by the semiempirical and ab initio methods in aniline and substituted anilines

الملخص EN

Relationships between the HOMO energy, basicity pKa and Hamett constant a^ sigma in aniline and substituted anilines.

A linear relationship was found between the HOMO energies obtained by the AM 1, HF / 3-21G and HF / 6-31G methods and pKa was found.

The same linear relationships were found between the HOMO energies obtained by these methods and o {p).

Thus, the HOMO energy can be adopted instead of pKa and a^ for choosing the substituents in organic reaction.

Mulliken charges on nitrogen atoms were calculated for several aniline and substituted anilines, utilizing the semi empirical and Ab initio methods, relating their values to experimental aromatic amine pKa.

Direct relation between pKa and nitrogen charges was found.