Theoretical Investigation of the Molecular Structure and Physicochemical Properties of Imidazolium Ionic Liquids Based on DFT Calculations

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Published: 06.09.2026

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Azizbayli Hamida Rauf
Institute of Petrochemical Processes named after Academician Y. H. Mammadaliyev, ANAS
Khalilzada Nazrin Fayyaz
Azerbaijan State Oil and Industry University

Abstract

Imidazolium ionic liquids are tunable salts whose properties arise from electrostatic attraction, hydrogen bonding, dispersion, charge transfer, conformational freedom, and solvation. This paper presents a literature-grounded theoretical investigation of their molecular structure and physicochemical behavior using density functional theory (DFT). Representative EMIM and BMIM salts are compared using conformer searches, dispersion-aware optimization, solvation, orbital, and QTAIM/NCI analyses. Recent work confirms that anions dominate local coordination and redox response, while side chains control packing and viscosity. Isolated ion-pair DFT explains local interactions but cannot alone predict bulk transport or phase behavior; multiscale validation is therefore essential.

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Data Availability Statement

All data supporting the findings of this study are presented in the text of the scientific work.

Issue

No. 308 (2026): 8th ISPC «Progressive Science and Achievements» (September 6-8, 2026; Dallas, USA).

Section

Chemistry and Materials science
Creative Commons License

This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.

Author Biographies

Azizbayli Hamida Rauf, Institute of Petrochemical Processes named after Academician Y. H. Mammadaliyev, ANAS

Leading Researcher, PhD in Chemistry

Khalilzada Nazrin Fayyaz, Azerbaijan State Oil and Industry University

Master's Student

How to Cite

Azizbayli, H., & Khalilzada, N. (2026). Theoretical Investigation of the Molecular Structure and Physicochemical Properties of Imidazolium Ionic Liquids Based on DFT Calculations. Scientific Collection «InterConf», 308, 87–92. https://interconf.openpubarchive.com/index.php/proceeding/article/view/81

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