Quantum Chemistry, NMR Spectroscopy, and Single-Crystal Diffractometry Methods in the Analysis of Protonation Pathways of 2-Amino-4-benzylsulfanyl-6-methylpyrimidines
- 作者: Erkin A.1, Gurzhiy V.2, Krutikov V.1, Neporozhneva O.1
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隶属关系:
- St. Petersburg State Institute of Technology (Technical University)
- St. Petersburg State University
- 期: 卷 89, 编号 1 (2019)
- 页面: 14-18
- 栏目: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/222692
- DOI: https://doi.org/10.1134/S1070363219010031
- ID: 222692
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详细
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.
作者简介
A. Erkin
St. Petersburg State Institute of Technology (Technical University)
编辑信件的主要联系方式.
Email: kruerk@yandex.ru
俄罗斯联邦, Moskovskii pr. 26, St. Petersburg, 190013
V. Gurzhiy
St. Petersburg State University
Email: kruerk@yandex.ru
俄罗斯联邦, St. Petersburg
V. Krutikov
St. Petersburg State Institute of Technology (Technical University)
Email: kruerk@yandex.ru
俄罗斯联邦, Moskovskii pr. 26, St. Petersburg, 190013
O. Neporozhneva
St. Petersburg State Institute of Technology (Technical University)
Email: kruerk@yandex.ru
俄罗斯联邦, Moskovskii pr. 26, St. Petersburg, 190013
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