Computational study of structural and electronic properties of ionic liquids based on DBU by density functional theory

Sokhanvaran, Vahid; Maleki, Behrooz; Azimi, Fariba; Chahkandi, Mohammad; Baghayeri, Mehdi

doi:10.22036/cr.2025.471278.1255

Computational study of structural and electronic properties of ionic liquids based on DBU by density functional theory

Document Type : Original Article

Authors

Vahid Sokhanvaran ¹

Behrooz Maleki ²

Fariba Azimi ³

Mohammad Chahkandi ³

Mehdi Baghayeri ³

¹ Department of Physics and Chemistry, Faculty of Basic Sciences and Engineering, University of Neyshabur, Neyshabur, Iran

² Department of Organic Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran

³ Department of Chemistry, Faculty of Basic Sciences, Hakim Sabzevari University, Sabzevar, Iran

10.22036/cr.2025.471278.1255

Abstract

In this article, due to the importance and application of ionic liquids, structural and electronic properties of ionic liquids based on DBU ( 1, 8-diazabicyclo [5.4.0] undec-7-ene) were investigated using Density Functional Theory (DFT). This investigation was carried out in two sections, which are referred to, respectively. 1) Theoretical study of Bis-2,3,4,6,7,8,9,10 Octahydropyrimido[1,2-a] azepiniumethyl Disulfate dicatonic ionic liquid. 2) Investigation of the effect of carbon chain length on the properties of dicationic ionic liquids (DIL). In all of computations, ILs structures were optimized by density functional theory method. The B3LYP functional was applied in the calculations, and the 6-311G (d, p), basis set was used. The results showed that the IR spectra of this ionic liquid was in good agreement with the experimental spectra. The calculated data’s indicated that by increasing the length of the carbon chain from 2 to 4 carbons, the bond length and dipole moment increase and, the gap energy values of HOMO and LUMO orbitals decrease with increasing the length of the carbon chain up to 8 carbons.

Keywords

Density Functional Theory

Structural and Electronic Properties

Carbon Chain

Ionic Liquid

Subjects