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RESEARCH PAPER · Journal of Molecular Modeling · 2023

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

Varsha Gautam, Mirtunjai Mishra, Khem Bahadur Thapa, Jitendra Kumar, Devendra Singh, Devesh Kumar

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Electronic, optical and spectroscopic properties of N-dialkyl-imidazolium hexafluorophosphate (CNMIM.PF6) ionic liquid crystal molecules investigated by computational methodsOriginalA detailed exploration of the impact of fluorination on different physical properties in 5O.12 Schiff-based liquid crystal: A DFT approach7Exploring odd-even sensitivity in m.OnO.m liquid crystal compounds: A comprehensive study using DFT analysis18Insights into the dynamic symphony: a comprehensive computational exploration of pure and fluorinated 6O.6 liquid crystals with the help of DFT analysis9Unveiling the influence of fluorine substitution on NLO and vibrational Properties: A computational exploration of N-(4-decylphenyl)-1-(4-(pentyloxy)phenyl)methanimine liquid crystal derivatives9Insights into the electronic structure and interaction energies of 4-ethoxy-N-(4-ethoxy-2-hydoxybenzylidene)benzohydrazide2Comparative computational analysis of orthoconic antiferroelectric liquid crystals: DFT analysis3DFT study of difluoro & trifluoro bi-cyclohexane based dimer for application in electronic and optical devices2DFT investigation on the effect of asymmetry on electro-optical properties of bent-core liquid crystals2A computational exploration of 4F6T orthoconic antiferroelectric liquid crystal and its fluorinated derivatives for enhanced nonlinear optical characteristics3A review on the evolution of ionic liquids: Sustainable synthesis, applications, and future prospects46Molecular engineering of extended π–conjugated 5-ring diamine liquid crystal molecules with tunable alkyl chains: promising NLO material0Effect of the Incorporation of EuCl 3 as a Fluorescent Probe into Ionic Liquids on Rheological and Electrical Properties for Tribological Applications1Electronic structure insights into 3-(2-carboxyethyl)-1-methyl-1H-imidazol-3-ium bromide ionic liquid (AFIL): A detailed DFT and topological study1Centrosymmetric imidazolium hydrogen squarate structure. Part I: Chemical bonds nature, intermolecular interactions and thermal stability1

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  1. A detailed exploration of the impact of fluorination on different physical properties in 5O.12 Schiff-based liquid crystal: A DFT approach

    Chemical Physics Impact · 2024-04-02

    Adrish Chakraborty, Kritika Garg, Debanjan Bhattacharjee, Ayon Bhattacharjee

    Read original paper ↗ ·

  2. Exploring odd-even sensitivity in m.OnO.m liquid crystal compounds: A comprehensive study using DFT analysis

    Journal of Molecular Liquids · 2024-04-23

    Adrish Chakraborty, Debanjan Bhattacharjee, Ayon Bhattacharjee

    Read original paper ↗ ·

  3. Insights into the dynamic symphony: a comprehensive computational exploration of pure and fluorinated 6O.6 liquid crystals with the help of DFT analysis

    Liquid Crystals · 2024-04-28

    Adrish Chakraborty, Debanjan Bhattacharjee, Ayon Bhattacharjee

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  4. Unveiling the influence of fluorine substitution on NLO and vibrational Properties: A computational exploration of N-(4-decylphenyl)-1-(4-(pentyloxy)phenyl)methanimine liquid crystal derivatives

    Journal of Molecular Liquids · 2024-05-23

    Adrish Chakraborty, Kritika Garg, Debanjan Bhattacharjee, Ayon Bhattacharjee

    Read original paper ↗ ·

  5. Insights into the electronic structure and interaction energies of 4-ethoxy-N-(4-ethoxy-2-hydoxybenzylidene)benzohydrazide

    Journal of Molecular Liquids · 2024-06-30

    Yadupati Kushwaha, Sachin Kumar Singh, Umesh Yadava

    Read original paper ↗ ·

  6. Comparative computational analysis of orthoconic antiferroelectric liquid crystals: DFT analysis

    Journal of Molecular Modeling · 2024-09-09

    Bharti Garg, Mohammad Shariq, Hussain J. Alathlawi, Eman Almutib, Tasneem H. Alshareef, A.Z. AlZahrani, Mohd Shakir Khan, Y. Slimani

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  7. DFT study of difluoro & trifluoro bi-cyclohexane based dimer for application in electronic and optical devices

    Journal of Molecular Liquids · 2024-09-23

    Mirtunjai Mishra, Manish Kumar, Manish Kumar, Devendra Singh, Khem B. Thapa, Gajanan Pandey, Devesh Kumar

    Read original paper ↗ ·

  8. DFT investigation on the effect of asymmetry on electro-optical properties of bent-core liquid crystals

    Phase Transitions · 2025-01-02

    Yadupati Kushwaha, Umesh Yadava

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  9. A computational exploration of 4F6T orthoconic antiferroelectric liquid crystal and its fluorinated derivatives for enhanced nonlinear optical characteristics

    International Journal of Thermofluids · 2025-05-01

    Adrish Chakraborty, Kritika Garg, Przemysław Kula, Debanjan Bhattacharjee, Ayon Bhattacharjee

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  10. A review on the evolution of ionic liquids: Sustainable synthesis, applications, and future prospects

    Materials Today Sustainability · 2025-07-04

    Maha Awjan Alreshidi, Krishna Kumar Yadav, Shoba Gunasekaran, Amel Gacem, Padmanabhan Sambandam, Ganesan Subbiah, Javed Khan Bhutto, P. Saravanan, Ahmed M. Fallatah, Muhammad A. Abo El‐Khair, Jawaher Faisal Almalawi, Mir Waqas Alam, Perumal Tamizhdurai, Subramani Annadurai

    Read original paper ↗ ·

  11. Molecular engineering of extended π–conjugated 5-ring diamine liquid crystal molecules with tunable alkyl chains: promising NLO material

    Journal of Molecular Liquids · 2025-10-19

    Rohit Kumar Sah, Ayon Bhattacharjee

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  12. Effect of the Incorporation of EuCl 3 as a Fluorescent Probe into Ionic Liquids on Rheological and Electrical Properties for Tribological Applications

    ACS Omega · 2025-11-06

    Jan Blahut, Oldřich Zmeškal, Michal Michalec, Vít Šimara, Petr Svoboda, Rastislav Smolka, Patrik Sokola

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  13. Electronic structure insights into 3-(2-carboxyethyl)-1-methyl-1H-imidazol-3-ium bromide ionic liquid (AFIL): A detailed DFT and topological study

    Computational and Theoretical Chemistry · 2026-02-17

    Venugopal Vani, Uthayanila Selvarasu, Manivannan Karthikeyan, Santhakumar Yeswanth Kumar, Kasi Venkatesan, Parasuraman Karthikeyan

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  14. Centrosymmetric imidazolium hydrogen squarate structure. Part I: Chemical bonds nature, intermolecular interactions and thermal stability

    Journal of Molecular Structure · 2026-05-06

    Ivaylo Tankov, Rumyana Yankova, Anife Veli, Sonya Mileva

    Read original paper ↗ ·
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