Quantum mechanical analysis of halogen-based ionic liquid crystal [C₁₂MIM.X(where X = Cl, Br)] molecules

ABSTRACT

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.

KEYWORDS:

• Ionic liquid crystal molecules
• DFT
• Harmonic and Anharmonic Vibrational Spectrum
• NLO
• polarizability

Acknowledgements

V. Gautam is thankful to University Grants Commission (UGC) New Delhi for providing a non-NET Fellowship. V. Gautam performed research work, S. Chaudhary and J. Kumar gave research input and D. Kumar and D. Singh supervised the research and finalised the manuscript. All authors contributed equally to this research work.

Disclosure statement

No potential conflict of interest was reported by the author(s).