Computational studies of the novel tetrazole addition reactions

摘要

For the determination of the novel tetrazole and N-dimethylmethanamine addition reaction mechanism the quantum-chemical calculations (DFT B3LYP) have been done. The Gibbs free energies of starting compounds, products (intermediates) and transition states in addition reactions have been estimated. It is shown that tetrazole is very stable to proton separation, but easily reacts with N-dimethylmethanamine in the set of reactions.