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Structural, electrochemical and optical properties of 4′-n-alkyl-4-cyanobiphenyl (nCB) – A computational approach

ABSTRACT The structures of nCB (n = 6 & 7 where n is the number of carbon atoms in the alkyl chain) have been optimized using the Becke3-Lee-Yang-Parr (B3LYP) hybrid functional with 6–31G+(d) basis set using the crystallographic geometry as input. The electronic structures of the dimer molecules have been computed using the optimized geometries. The spectra of the dimer molecules have been calculated by employing the DFT method. The features of electronic transitions and excited states have been calculated via configuration interaction singles (CIS) with the semiempirical Hamiltonian Zerner intermediate neglect of differential overlap (ZINDO). The photo sensitivity of liquid crystalline alkyl cyanobiphenyl has been presented on ultraviolet (UV) absorption based approach through Density functional theory (DFT) calculations. The structural and electrochemical properties such as HOMO (H), LUMO (L), and energy gap (Eg = EL – EH) have been investigated. A comparison of dimers during the different modes of interactions suggests an absorption maxima at longer wavelength for 7CB, indicating the high photo sensitivity. Further, the 6CB dimers exhibit a lower band gap; hence its conductivity is high in comparison with the 7CB dimers.