Chidan Kumar C.S.Quah C.K.Balachandran V.Fun H.-K.Asiri A.M.Chandraju S.Karabacak M.2024-07-222024-07-22201600222860http://akademikarsiv.cbu.edu.tr:4000/handle/123456789/15684A novel (2E)-3-(2,6-dichlorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (DCPDMP) compound has been synthesized and its single crystal has been grown by slow evaporation technique. The structure of the compound has been characterized by FT-IR, FT-Raman and single-crystal X-ray diffraction techniques. The optimized molecular structure, vibrational wavenumbers, corresponding vibrational assignments of the compound have been investigated by means of the density functional theory. The molecule crystallizes in triclinic system, space group P-1 with a = 7.6179 (7), b = 8.5023 (7), c = 12.1967 (10) Å, V = 764.39 (11) Å3 and two molecules in the unit cell. The crystal structure is primarily stabilized through intramolecular C–H … Cl and C–H … O hydrogen bonds and intermolecular C–H … O and weak C–H … π interactions. These inter- and intramolecular interactions are analyzed. Moreover, the molecular electrostatic potential surface of the molecule has been constructed. Global and local reactivity descriptors and dipole moment (μ), static polarizability (α), first order hyperpolarizability (β) and optical gap (ΔE) have been also calculated to study the nonlinear optical (NLO) property of the title compound. © 2016 Elsevier B.V.EnglishCrystal growthDensity functional theoryHydrogen bondsMoleculesSingle crystalsX ray diffractionFirst-order hyperpolarizabilityFTIR and FT-Raman spectraGlobal and local reactivity descriptorsHomo-lumoMolecular electrostatic potentialsNBO and NLOSingle crystal x-ray diffractionSpectroscopic characterizationCrystal structureArticle10.1016/j.molstruc.2016.02.089