Experimental and Theoretical Investigation of Intermolecular Interactions in Nitromethane and Its Solutions

Authors

  • A. Jumabaev Department of Optics and Spectroscopy, Samarkand State University
  • H. Hushvaktov Department of Optics and Spectroscopy, Samarkand State University
  • A. Absanov Department of Optics and Spectroscopy, Samarkand State University
  • B. Khudaykulov Department of Optics and Spectroscopy, Samarkand State University
  • U. Holikulov Department of Optics and Spectroscopy, Samarkand State University
  • L. Djumanov Department of Optics and Spectroscopy, Samarkand State University
  • N. Issaoui Laboratory of Quantum and Statistical Physics, University Monastir
  • L. Bulavin Department of Molecular Physics, Taras Shevchenko National University of Kyiv

DOI:

https://doi.org/10.15407/ujpe70.9.588

Keywords:

nitromethane, Raman spectra, hydrogen bond, DFT, AIM

Abstract

The present work discusses the vibrational (Raman and IR) spectra of nitromethane and its solutions in polar (chloroform) and nonpolar solvents (carbon tetrachloride, hexane). The geometries, Mulliken charge distribution, molecular electrostatic potential surface, and frontier molecular orbitals of nitromethane complexes with chloroform molecules CH3NO2 + n · CHCl3 (n = 1–3) are analyzed using density functional theory (DFT) with the B3LYP/6-311++G(d,p) basis set. Weak molecular interactions in complexes are investigated using Atoms in Molecule (AIM) analysis.

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Published

2025-09-12

Issue

Vol. 70 No. 9 (2025)

Section

Physics of liquids and liquid systems, biophysics and medical physics

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How to Cite

Experimental and Theoretical Investigation of Intermolecular Interactions in Nitromethane and Its Solutions. (2025). Ukrainian Journal of Physics, 70(9), 588. https://doi.org/10.15407/ujpe70.9.588

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