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Vol. 37 No. 11 (2025): Vol 37 Issue 11, 2025

Copyright (c) 2025 Pratibha Arya, Tara Bhatt, Lalit Mohan, Charu C. Dhondiyal

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Theoretical and Experimental Studies of Non-Covalent Interactions in a Ternary Liquid Mixture of Toluene, DMSO and Butyl Acetate

https://doi.org/10.14233/ajchem.2025.34448
Pratibha Arya
Department of Physics, M.B.G. P.G. College, Haldwani Nainital-263139, India
https://orcid.org/0009-0001-1198-088X
Tara Bhatt
Department of Physics, L.B.S. Government P.G. College, Halduchaur, Nainital-263139, India
https://orcid.org/0000-0002-8922-7863
Lalit Mohan
Department of Chemistry, D.S.B. Campus, Kumaun University, Nainital-263001, India
https://orcid.org/0009-0001-3658-2415
Charu C. Dhondiyal
Department of Physics, M.B.G. P.G. College, Haldwani Nainital-263139, India
https://orcid.org/0000-0003-3910-2971

Corresponding Author(s) : Tara Bhatt

tarabhatttt@gmail.com

Asian Journal of Chemistry, Vol. 37 No. 11 (2025): Vol 37 Issue 11, 2025

Abstract

The study investigates the nature and strength of forces responsible for the molecular association between pure liquids viz. toluene (Tol), dimethyl sulfoxide (DMSO) and butyl acetate (BA) as well as their ternary mixture, using spectroscopic and computational techniques. Quantum chemical calculations are done by using density function theory (DFT) in order to get the information regarding non-covalent interaction. Theoretical calculation of the interaction energies was conducted to understand the nature and strength of possible intermolecular interaction between the molecules. The optimized geometries of the monomers, their self-associated dimers and their complexes confirm the presence of CH-π, CH-C and OH bond in the ternary systems and are found to influence the interaction energies of the complexes. In addition to the theoretical study, UV-Vis absorption spectra of ternary liquid mixture at different mole fractions have been examined to investigate the nature of specific interactions. Further, the presence of non-covalent interactions and the strength of different type of molecular interaction, infrared spectra of a ternary liquid mixture of toluene, DMSO, butyl acetate at various concentrations at room temperature (20 ºC) have also been assessed through the change in the vibrational stretching frequency of various functional groups of pure liquids. The experimentally recorded UV-Vis spectra and the shift in the frequencies of the functional groups in FT-IR spectra are also supported by the theoretical quantum calculations.

Keywords

Intermolecular interaction DFT Toluene Dimethyl sulfoxide Butyl acetate
(1)
Arya, P.; Bhatt, T.; Mohan, L.; Dhondiyal, C. C. Theoretical and Experimental Studies of Non-Covalent Interactions in a Ternary Liquid Mixture of Toluene, DMSO and Butyl Acetate. ajc 2025, 37, 2652-2660.
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