L. I. Belen'kii, M. R. Radzhabov, T. S. Pivina, “Quantum-chemical study of the mechanism of aminomethylation of tetrazoles according to the elimination–addition scheme without preliminary formation of N-protonated azolium salts”, Mendeleev Commun., 2018, Volume 28, Issue 5,Pages <nobr>548

This article is cited in 2 papers

Communications

Quantum-chemical study of the mechanism of aminomethylation of tetrazoles according to the elimination–addition scheme without preliminary formation of N-protonated azolium salts

L. I. Belen'kii^a, M. R. Radzhabov^ab, T. S. Pivina^a

^a N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russian Federation
^b D.Mendeleev University of Chemical Technology of Russia, Moscow, Russian Federation

Abstract: Based on analysis of quantum chemical DFT/B3LYP/6-31G(d) calculations results, thermodynamic characteristics of electrophilic dimethylaminomethylation of 1H-tetrazole and 1-methyl-tetrazole according to addition–elimination and elimination–addition schemes were correlated. The possibility of the dimethylaminomethylation without the preliminary formation of N-protonated azolium salts was demonstrated.

Language: English

DOI: 10.1016/j.mencom.2018.09.034