Vibration Spectroscopy and Quantum-Chemical Calculation Analysis of In¬termolecular Interactions in Ortho-Xylene and Its Solutions with Dimethyl Sulfoxide
DOI:
https://doi.org/10.15407/ujpe71.8.671Keywords:
Raman, ab initio calculations, hydrogen bonding, ortho–xylene, DMSO, molecular electrostatic potential (MEP) surface, FMO, HOMO, LUMO, ELF, LOLAbstract
In this work, the intermolecular interactions in ortho-xylene and its solution in dimethyl sulfoxide (DMSO) were studied using vibrational spectra and quantum chemical calculations. Analysis of Raman spectra showed that DMSO affects the molecular spectral properties of ortho-xylene, which is a result of solvent effects, hydrogen bonding, and π-electron interactions. The mechanisms of molecular cluster formation were studied using density functional theory (DFT) and the B3LYP 6-311++G(d,p) functional set. The calculations allowed us to analyze quantum chemical parameters such as molecular electrostatic potential (MEP), frontier molecular orbitals (HOMO and LUMO), Mulliken charges, electron localization function (ELF), and localized orbital locator (LOL). The results obtained provide insight into the nature of the interaction between ortho-xylene and DMSO molecules and enable a detailed investigation of the formation of molecular clusters in solution. The analysis showed that π-bonds play a key role in the interactions between ortho-xylene and DMSO molecules, leading to the formation of molecular clusters and changes in the properties of spectral lines. This study makes an important contribution to understanding the mechanism of intermolecular interactions in the liquid phase.
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