Quantum mechanical analysis of halogen-based ionic liquid crystal [C12MIM.X(where X = Cl, Br)] moleculesGautam, V (Gautam, Varsha); Chaudhary, S (Chaudhary, Shivani); Kumar, J (Kumar, Jitendra); Singh, D (Singh, Devendra); Kumar, D (Kumar, Devesh)
Molecular Simulation, 2024, Volume 50, pp. 308-321.
The electrical and non-linear optical characteristics of 1-dodecyl 3-methyl-imidazolium chloride (C12MIM.Cl or DDMIM.Cl) and 1-dodecyl 3-methyl-imidazolium bromide (C12MIM.Br or DDMIM.Br) ionic liquid crystals for optoelectronic devices were investigated in this study utilising B3LYP method and 6-311++G(d,p) basis set with Gaussian09 software. The majority of ionic liquid crystal research to date has been experiment-driven, with very few theoretical studies on the material's optical characteristics. Additional understanding of the behaviour of ionic liquid crystals is revealed through molecular spectroscopic research. The electronic properties (molecular energy band gap, electrostatic potential map and HOMO-LUMO orbitals) and spectroscopic (IR, UV) characteristics were assessed with the aid of a theoretical/computational model at B3LYP/6-311++G(d,p), whereas a nonlinear optical (NLO) study was carried out using the B3LYP and M06-2X methods with 6-31G(d) and 6-311++G(d,p) basis sets. Results demonstrate reasonable nonlinear optical characteristics in these molecules.
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