Indapamide: quantum-chemical properties

Authors

  • O. A. Kazakova Chuiko Institute of Surface Chemistry of the NAS of Ukraine, Kiev
  • R. S. Dovgan O. O. Bogomolets National Medical University, Kiev
  • G. O. Syrova Kharkiv National Medical University
  • M. I. Zahorodnyi O. O. Bogomolets National Medical University, Kiev
  • I. S. Chekman O. O. Bogomolets National Medical University, Kiev

DOI:

https://doi.org/10.15407/dopovidi2016.07.095

Keywords:

complexation, electronic structure, energy characteristics, indapamide

Abstract

By the method of DFT (B3LYP/6-31G (d, p)) with the use of the solvation model IEF PCM (GAMESS), the electronic structure and energy characteristics of the indapamide in an aqueous solution are studied. The basic reaction centers of the molecule that can participate in the complexation are revealed. A nitrogen atom of the sulfanilamide group has the largest excess of the electron density, and a carbon atom of the carbonyl group has the largest positive charge.

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References

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Published

15.11.2024

How to Cite

Kazakova, O. A., Dovgan, R. S., Syrova, G. O., Zahorodnyi, M. I., & Chekman, I. S. (2024). Indapamide: quantum-chemical properties . Reports of the National Academy of Sciences of Ukraine, (7), 95–99. https://doi.org/10.15407/dopovidi2016.07.095

Issue

No. 7 (2016): Reports of the National Academy of Sciences of Ukraine

Section

Chemistry

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