Квантовохимическое и спектроскопическое исследование N-замещенных тетразолов

Abstract

The obtained under the supervision of authors and the literature data on NMR (1H, 13C, l5N) spectroscopic and theoretical (MNDO, AMI , PM3, ab initio) investigations of electronic and geometrical structure, dipole moments, energetic characteristics, including enthalpies of formation, energies of protonation and deprotonation and other properties of wide range of N-substituted tetrazoles have been summarized. The accuracy of evaluation of the above mentioned characteristics was evaluated and correlations between the calculated and experimental parameter's of N-substituted tetrazoles were found. The revealed correlation's allow one to explain obtained results and foresee properties and reactivity of these compounds.