Experimental and Theoretical Investigation of Intermolecular Interactions in Nitromethane and Its Solutions
A. JumabaevDepartment of Optics and Spectroscopy, Samarkand State UniversityH. HushvaktovDepartment of Optics and Spectroscopy, Samarkand State UniversityA. AbsanovDepartment of Optics and Spectroscopy, Samarkand State UniversityB. KhudaykulovDepartment of Optics and Spectroscopy, Samarkand State UniversityUtkirjon HolikulovDepartment of Optics and Spectroscopy, Samarkand State UniversityL. DjumanovDepartment of Optics and Spectroscopy, Samarkand State UniversityNoureddine IssaouiLaboratory of Quantum and Statistical Physics, University MonastirЛ. А. БулавінDepartment of Molecular Physics, Taras Shevchenko National University of Kyiv
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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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