Design, synthesis and characterisation of complementary hydrogen bond ferroelectric liquid crystals for non-linear applications: combined experimental and density functional theory approach

Nowadays, hydrogen bond ferroelectric liquid crystals (HBFLCs) play a pivotal role in diverse applications due to their response to the external field. A supramolecular HBFLC is derived from the non-mesogenic (S)-(+)-Phenylsuccinic acid (SPSA) and mesogenic 4-(Octyloxy)benzoic acid (8OBA). The prepared HBFLC (SPSA +8OBA, 1:2 ratio) is characterised via experimental and density functional theory (DFT). Textural investigation via polarising optical microscope reveals the presence of chiral mesophases, whereas differential scanning calorimetry studies confirm the chiral mesophase transition temperatures and their corresponding entropy and enthalpy values. Further, complementary hydrogen bonding (H-bond) is analysed via FT-IR spectrum and the same has been authenticated using various DFT calculations such as, MEP, Mulliken, IRI, QTAIM, and IGMH. Furthermore, the molecular parameters of the HBFLC are studied using global reactive descriptors, FMO analysis, interaction sites, and interaction energies. Non-linear optical properties and their possible applications in the field of photonic devices of HBFLC complex are reported in the present communication.