Exploring induced smectic phases of hydrogen bond liquid crystals for nonlinear optical applications: Theoretical (DFT) and experimental approach

•Induced smectic A (Sm A) with batonnets texture in HBLC complex is observed.•TMCA+4MCA HBLC complex possess higher polarizability and significant chemical reactivity.•H-bond formation between TMCA and 4MCA is explored by electron density difference (EDD) analysis.•The calculated value of ꞵ, reveals the strong nonlinear characteristics of HBLC complex. A new intermolecular hydrogen bond liquid crystal (HBLC) complex has been isolated and characterized. The HBLC complex is synthesized by mixing of non mesogenic (E)-3-(3,4,5-trimethoxyphenyl)prop‑2-enoic acid (3,4,5-Trimethoxycinnamic acid, TMCA) and mesogenic (E)-3-(4-Methoxyphenyl)prop‑2-enoic acid (4-Methoxycinnamic acid, 4MCA). Mesogenic textures and its LC parameters are analyzed using polarizing optical microscope (POM) and differential scanning calorimeter (DSC). The manifestation of cyclic dimer H-bonds between TMCA and 4MCA is confirmed via FTIR spectrum by observing peak at 3593cm−1 (OH) and C = O at 1683cm−1. It is noteworthy to observe that the induced smectic A (Sm A) with batonnets texture (during cooling cycle) at 129.3 °C and smectic G (Sm G) with multi color mosaic texture at 116.5 °C in TMCA+4MCA, while compared to its individuals. To understand the molecular level modifications in the LC phases, with the aid of density functional theory (DFT), the nature (H-bond length, MEP, FMO, QTAIM, etc.,) and strength of intermolecular H-bonds are explored. The NLO parameters of HBLC complex have been discussed. In this present paper, the DFT result is compared with experimental observations and the special significances are studied to identify the potent applications of HBLCs. [Display omitted]