Email this article Quantum Chemistry, NMR Spectroscopy, and Single-Crystal Diffractometry Methods in the Analysis of Protonation Pathways of 2-Amino-4-benzylsulfanyl-6-methylpyrimidines
- Authors: Erkin A.V.1, Gurzhiy V.V.2, Krutikov V.I.1, Neporozhneva O.V.1
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Affiliations:
- St. Petersburg State Institute of Technology (Technical University)
- St. Petersburg State University
- Issue: Vol 89, No 1 (2019)
- Pages: 14-18
- Section: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/222692
- DOI: https://doi.org/10.1134/S1070363219010031
- ID: 222692
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Abstract
Protonation pathways of 2-amino-4-benzylsulfanyl-6-methylpyrimidines have been investigated by means of semiempirical PM3 quantum-chemical simulation, 13C NMR spectroscopy, and single-crystal diffractometry methods. In the gas phase and in the bipolar aprotic solvent, the protonation involves the N1 atom. The protonation in the crystalline state is characterized by the formation of a branched system of H-bonds, involving the protons of the amino group besides the mentioned nitrogen atom.
About the authors
A. V. Erkin
St. Petersburg State Institute of Technology (Technical University)
Author for correspondence.
Email: kruerk@yandex.ru
Russian Federation, Moskovskii pr. 26, St. Petersburg, 190013
V. V. Gurzhiy
St. Petersburg State University
Email: kruerk@yandex.ru
Russian Federation, St. Petersburg
V. I. Krutikov
St. Petersburg State Institute of Technology (Technical University)
Email: kruerk@yandex.ru
Russian Federation, Moskovskii pr. 26, St. Petersburg, 190013
O. V. Neporozhneva
St. Petersburg State Institute of Technology (Technical University)
Email: kruerk@yandex.ru
Russian Federation, Moskovskii pr. 26, St. Petersburg, 190013
