Synthesis, Characterizations, Hirshfeld Surface Analysis, DFT, and NLO Study of a Schiff Base Derived from Trifluoromethyl Amine.

We synthesized an imine-based (Schiff base) crystalline organic chromophore, i.e., ()-2-ethoxy-6-(((3-(trifluoromethyl)phenyl)imino)methyl)phenol (), and explored its nonlinear optical (NLO) properties. The crystalline structure of was determined by the XRD technique and equated with the associated structures utilizing a Cambridge Structural Database search. The supramolecular assembly of was investigated regarding intermolecular interactions and short contacts by Hirshfeld surface analysis. Void analysis was performed to check the mechanical response of the crystal. Supramolecular assembly was further inspected by interaction energy calculations that were performed with the B3LYP/6-31G(d,p) functional. Besides this, the NLO properties of and other already reported crystal were explored utilizing the M06/6-31G(d,p) functional of the DFT approach. An excellent agreement was observed between XRD and DFT results of geometric parameters of the above-mentioned crystals. Narrow band gap along with bathochromic shift (3.489 eV and 317.225 nm, respectively) were investigated in than that of . Owing to these unique properties, possesses higher linear (⟨⟩ = 3.835 × 10 esu) and nonlinear (γ = 1.346 × 10 esu) response as compared to . The outcomes explicitly show the higher nonlinearity in , highlighting its importance in potential NLO applications.