An in-silico study on boronyl-based novel liquid crystalline series

We explore a novel liquid crystalline (LC) series nXB having an alkyl chain length (C_nH_2n+1) and boronyl group (BO) at terminals using density functional theory. The properties of BO-substituted 2XB molecule are found to be similar to 2CB, a well-known LC compound. Further, this novel compound prefers stacking interaction forming a dimeric complex similar to other LC compounds. These results suggest the potential of BO-substituted compounds to form new LC series. Various electronic parameters of this new nXB series are calculated in the gas phase and solvent effects are also taken into account for n = 1–12. The variation in these parameters clearly reveals the alteration in the trend leading to the odd–even effect, as observed in typical nCB compounds. In particular, the odd–even phenomenon for dipole moment has been discussed in the gas phase as well as in solvents. Thus, our findings predict a novel liquid crystalline series having analogous properties with cyanobiphenyl liquid crystalline series.