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BO2 substituted novel alkyl biphenyl liquid crystalline series: dependence of geometrical and electronic properties on the alkyl chain length

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Abstract

4-n-alkyl-4´-cynobiphenyl (nCB) is one of the most popular liquid crystalline (LC) series having alkyl chain and CN terminals. Herein, we study a novel 4-n-alkyl-4´-metaboranobiphenyl (nBB) series by substituting BO2 in the place of CN using the B3LYP/6–311++G(d,p) level. BO2 is a superhalogen, which possesses higher electron affinity than halogen, just as CN. We have analyzed the dependence of various geometrical and electronic properties of nBB series on n for n = 1 to 15. The length/breadth ratio, ovality and anisotropy of this series show the similar variation as those of typical LC series. Further, the variation in dipole moment and HOMO–LUMO gap is quite similar to the odd–even effect observed in typical LC compounds. We also consider some parameters of nBB and nCB series to perform a comparative study. Our results strongly suggest nBB as potential candidates for novel liquid crystalline series.

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Authors and Affiliations

  1. Department of Physics, University of Lucknow, University Road, Lucknow, Uttar Pradesh, 226007, India

    Abhishek Kumar & Neeraj Misra

  2. Department of Physics, Deen Dayal Upadhyaya Gorakhpur University, Civil Lines, Gorakhpur, Uttar Pradesh, 273009, India

    Ambrish Kumar Srivastava, Dipendra Sharma & Surgiva Nath Tiwari

  3. Department of Geology, Babasaheb Bhimrao Ambedkar University, (A Central University), Vidya Vihar, Raebareli Road, Lucknow, Uttar Pradesh, 226025, India

    Abhishek Kumar

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  1. Abhishek Kumar
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  2. Ambrish Kumar Srivastava
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  3. Dipendra Sharma
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  4. Surgiva Nath Tiwari
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  5. Neeraj Misra
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Contributions

AKS conceptualized the work and AK performed the calculations. Both AK and AKS wrote the main manuscript. DS, SNT and NM provided their feedbacks and edited the draft. All authors reviewed the manuscript.

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Correspondence to Ambrish Kumar Srivastava.

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Kumar, A., Srivastava, A.K., Sharma, D. et al. BO2 substituted novel alkyl biphenyl liquid crystalline series: dependence of geometrical and electronic properties on the alkyl chain length. Theor Chem Acc 142, 17 (2023). https://doi.org/10.1007/s00214-023-02956-3

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