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

• Published in: Theoretical chemistry accounts Vol. 142; no. 2
• Main Authors: Kumar, Abhishek, Srivastava, Ambrish Kumar, Sharma, Dipendra, Tiwari, Surgiva Nath, Misra, Neeraj
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.02.2023; Springer Nature B.V
• Subjects: Anisotropy; Atomic/Molecular Structure and Spectra; Chains; Chemistry; Chemistry and Materials Science; Comparative studies; Dipole moments; Electron affinity; Inorganic Chemistry; Liquid crystals; Molecular orbitals; Organic Chemistry; Physical Chemistry; Theoretical and Computational Chemistry; Electronic parameters; Odd–even effect; Geometrical parameters; Quadrupole moment; superhalogen; Density functional theory; Novel liquid crystalline series; BO
• ISSN: 1432-881X; 1432-2234
• DOI: 10.1007/s00214-023-02956-3

4- n -alkyl-4´-cynobiphenyl ( n CB) 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 ( n BB) series by substituting BO 2 in the place of CN using the B3LYP/6–311++G(d,p) level. BO 2 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 n BB 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 n BB and n CB series to perform a comparative study. Our results strongly suggest n BB as potential candidates for novel liquid crystalline series.