Synthesis, solid state structure, Hirshfeld surface, nonlinear optics and DFT studies on novel bischalcone derivative

Abstract Novel bischalcone derivative 1,5-diphenyl-3-(thiophen-2-yl)pentane-1,5-dione has been synthesized and single crystals were grown by slow evaporation using ethanol medium of solvent. The synthesized molecule has been characterized using single crystal X-ray diffraction, FT-IR, FT-Raman, and NMR spectral studies. The crystal structure packing and hydrogen bonding interactions were studied using X-ray diffraction. The closer contacts in crystal lattice and role of noncovalent interactions of synthesized compound have been studied using various surfaces of Hirshfeld analysis. The quantum chemical density functional theory calculations were performed with properly chosen B3LYP functional level to investigate the vibrational dynamic picture, molecular geometries, Lewis (donor) and non-Lewis (acceptor) bond interactions and electrostatic potentials. The calculated first hyperpolarizability 12.84 × 10 −30  esu shown that the bischalcone has good nonlinear property. The energy gap of the synthesized molecule has been analyzed from frontier molecular orbitals.