Russian Journal of General Chemistry

, Volume 89, Issue 1, pp 14–18 | Cite as

Quantum Chemistry, NMR Spectroscopy, and Single-Crystal Diffractometry Methods in the Analysis of Protonation Pathways of 2-Amino-4-benzylsulfanyl-6-methylpyrimidines

  • A. V. ErkinEmail author
  • V. V. Gurzhiy
  • V. I. Krutikov
  • O. V. Neporozhneva


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.


2-amino-6-methylpyrimidine-4(3H)-thione benzyl chlorides protonation semiempirical PM3 method 13C NMR spectroscopy single-crystal diffractometry 


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Copyright information

© Pleiades Publishing, Ltd. 2019

Authors and Affiliations

  • A. V. Erkin
    • 1
    Email author
  • V. V. Gurzhiy
    • 2
  • V. I. Krutikov
    • 1
  • O. V. Neporozhneva
    • 1
  1. 1.St. Petersburg State Institute of Technology (Technical University)St. PetersburgRussia
  2. 2.St. Petersburg State UniversitySt. PetersburgRussia

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