Hydrogen bond thermotropic ferroelectric liquid crystal of DL-tartaric acid and 4-heptyloxybenzoic acid (1:1): Experimental and density functional theory (DFT) approach

Abstract

The current research work incorporates structural, experimental and computational studies of a hydrogen bond thermotropic ferroelectric liquid crystal (HBTFLC) complex synthesised from DL-tartaric acid (DLTA) and 4-heptyloxybenzoic acid (7OBA) with 1:1 ratio. Spectroscopic studies (XRD, NMR, FTIR, UV–Vis) and Density Functional Theory (DFT) are utilized to confirm intermolecular hydrogen bonds in the synthesised complex. Polarizing Optical Microscope (POM) study confirms the phase sequence (N*, Sm C*, Sm F* and Sm G*) while Differential Scanning Calorimetry (DSC) explore the thermal properties of the mesophases. The Frontier Molecular Orbital (FMO) and Molecular Electrostatic Potential (MEP) surface analysis also explore the donor-acceptor interactions, stability and chemical reactivity of the complex. The nature of H-bond is estimated by Natural Bond Orbital (NBO) studies with the support of Atom-in-Molecules (AIM) and Reduced Density Gradient (RDG) analysis. Nonlinear Optical (NLO) properties of the complex are studied by calculating its polarizability and hyperpolarizability.