Using the ab initio methods to calculate the intramolecular substituents interactions

The effects of intramolecular substituents interactions for alkylaromatic compounds were studied using ab initio methods were studied. For the isomer group of xylenes the potential of quantum chemistry methods application to analyze the interaction effects in alkylaromatic compounds was shown. For orthodialkylphenols the necessity of taking into account the triple-effect of substituents interaction was defined.