Synthesis, Molecular Structure, Spectral, Thermal, and DFT Studies of an Organic Crystal: 1-(benzo[d][1,3]dioxol-5-yl)-3-phenylprop-2-en-1-One

Abstract

The synthesis, characterization, thermal stability, optical spectroscopic, FT-IR, and theoretical studies of a novel 1-(benzo[d][1,3]dioxol-5-yl)-3-phenylprop-2-en-1-one (BDP) is reported. Structure is elucidated by single-crystal X-ray diffraction analysis. The crystal belongs to monoclinic system with centrosymmetric space group P21/c with four molecules in the unit cell. The various mode of vibration present in the molecule are confirmed by FT-IR analysis and the experimental pattern is compared with theoretical one. The crystal is transparent in the entire visible region having a lower optical cut-off ∼390 nm and the observed values are compared with theoretical values. The surface morphology of the specimen was analyzed by scanning electron microscopy (SEM). The TG/DTA study reveals the purity of the materials and no decomposition is observed up to the melting point. Theoretical calculations were performed to derive the optimized geometry, average polarizability (α), dipole moment (μ), first-order molecular hyperpolarizability (β), HOMO–LUMO, chemical hardness (η), softness (S), and electronegativity (χ) by using B3LYP/6-31G(d,p) level of theory. The atomic charge distributions of the various atoms present in BDP are obtained by Mulliken charge population analysis.