Ab initio study of thermodynamic and kinetic properties of tetrazole and its tautomerization

摘要

Fully optimized geometries, electronic structures and thermodynamic properties of 1H-tetrazole, 2H-tetrazole and the transition state of the tautomerization reaction are obtained based on ab initio MO calculations at MP2/6-311G~(**) level. In addition the thermodynamic functions and kinetic parameters of the tautomerization reaction are also computed. The influence of temperature on the properties and on the equilibrium of the tautomerization is elucidated. It is found that the calculated thermodynamic properties with the unscaled frequencies at MP2/6-311G~(**) and MP2/6-31G~* levels agree quite well with the experiment results.