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Electronic, optical and spectroscopic properties of N-dialkyl-imidazolium hexafluorophosphate (CNMIM.PF6) ionic liquid crystal molecules investigated by computational methods

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Abstract

In this present work, we calculate the electronic, spectroscopic and nonlinear optical properties (NLO) of N-dialkyl-imidazolium hexafluorophosphate (CNMIM.PF6, where N = 10, 12, 14, 16, 18, 20) ionic liquid crystal molecules under the effect of alkyl chain length variation in cation moiety [CNMIM]+ with fixed anion [PF6]−.

Context

The majority of research on ionic liquid crystal to date has been focused on experiments, while theoretical studies on the optical properties of ionic liquid crystal have been extremely rare. Nonlinear phenomena in optical devices have attracted many researchers. Therefore, results of NLO properties may favor facile synthesis and fabrication of novel-type of materials as well as optoelectronic devices. Spectroscopic studies elucidate further insight into ionic liquid crystal behavior. The results demonstrate that variations in alkyl chain length have an impact on the conformers’ electrical, spectroscopic, and NLO properties as well as their stability. The stability of ionic liquid crystal molecules increases with increase in the alkyl chain length and the energy band gap range is 6.64–6.29 eV. Understanding ionic liquid crystal’s physical behavior requires an understanding of their dipole moments and NLO features, which are covered in this article. The results of NLO characteristics for all ionic liquid crystal molecules show that their first-order hyperpolarizabilities are higher than the reference molecule (urea).

Methods

The electronic (molecular energy band gap, electrostatic potential map, as well as HOMO-LUMO orbitals) and spectroscopic (IR-RAMAN, UV) properties were evaluated with the help of theoretical model at B3LYP/6-31G(d) while the NLO study has been performed using B3LYP and M06-2X with different basis sets 6-31G(d) and 6-311++G(d,p), as implemented in Gaussian09 software.

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Acknowledgements

V. Gautam and M. Mishra are thankful to University Grants Commission (UGC) New Delhi for providing non-NET Fellowship.

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  1. Department of Physics, School of Physical and Decision Science, Babasaheb Bhimrao Ambedkar University (A Central University), Lucknow, UP, 226025, India

    Varsha Gautam, Mirtunjai Mishra, Khem B. Thapa, Jitendra Kumar, Devendra Singh & Devesh Kumar

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  1. Varsha Gautam
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  2. Mirtunjai Mishra
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V. Gautam and M. Mishra performed research work, K. B. Thapa and J. Kumar provided research input, and D. Kumar and D. Singh supervised the research and finalized the manuscript. All authors are contributed in this research work.

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Correspondence to Devendra Singh or Devesh Kumar.

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Gautam, V., Mishra, M., Thapa, K.B. et al. Electronic, optical and spectroscopic properties of N-dialkyl-imidazolium hexafluorophosphate (CNMIM.PF6) ionic liquid crystal molecules investigated by computational methods. J Mol Model 29, 274 (2023). https://doi.org/10.1007/s00894-023-05672-8

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