QUANTUM-CHEMICAL SIMULATION OF PYRIDINIUM PEROXODISULFATES (С$_n$Pyr)$_2$S$_2$O$_8$ COMPLEXES

Authors

  • Alina K. Dovlatyan IMEX GROUP LTD, Armenia
  • Hamlet G. Badalyan Academician Victor Ambardzoumyan's Chair of General Physics and Astrophysics
  • Lusine R. Harutyunyan National Agrarian University of Armenia, Armenia
  • Romik S. Harutyunyan Chair of Inorganic and Analytical Chemistry Senior Researcher, Research Laboratory of Inorganic Chemistry, YSU, Armenia

DOI:

https://doi.org/10.46991/PYSU:B/2022.56.1.010

Keywords:

peroxodisulfates of pyridinium, complexes of quaternary ammonium salts, energetic parameters, quantum-chemical simulation

Abstract

The computer modeling of complexes of pyridinium peroxodisulfates (СnPyr)2S2O8, where n=8; 12; 15; 16; 18; 20, have been done. The structural and energetic parameters of complexes (СnPyr)2S2O8 have been calculated by molecular-dynamic at 300 K and semi-empirical quantum-chemical methods. The values of geometric and energetic parameters of optimized complexes (СnPyr)2S2O8 in vacuum and in aqueous medium, and the results of total energy quantum-chemical calculations are given. It has been established that the length of alkyl chain significantly effects on electrostatic interactions and energetically more beneficial formation of a complex with alkyl chain length n=16.

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Published

2022-03-09

How to Cite

Dovlatyan, Alina K., Hamlet G. Badalyan, Lusine R. Harutyunyan, and Romik S. Harutyunyan. 2022. “QUANTUM-CHEMICAL SIMULATION OF PYRIDINIUM PEROXODISULFATES (С$_n$Pyr)$_2$S$_2$O$_8$ COMPLEXES”. Proceedings of the YSU B: Chemical and Biological Sciences 56 (1 (257):10-17. https://doi.org/10.46991/PYSU:B/2022.56.1.010.

Issue

Vol. 56 No. 1 (257) (2022)

Section

Chemistry

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Copyright (c) 2022 Proceedings of the YSU

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