Analysis shows vibrational spectra and molecular interactions in nitromethane complexes, indicating solvent effects.
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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Jumabaev et al. (2025) studied this question.
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