Synthesis, single crystal structure, spectroscopic characterization and molecular properties of (2E)-3-(2,6-dichlorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

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dc.contributor.authorChidan Kumar C.S.
dc.contributor.authorQuah C.K.
dc.contributor.authorBalachandran V.
dc.contributor.authorFun H.-K.
dc.contributor.authorAsiri A.M.
dc.contributor.authorChandraju S.
dc.contributor.authorKarabacak M.
dc.date.accessioned2024-07-22T08:11:32Z
dc.date.available2024-07-22T08:11:32Z
dc.date.issued2016
dc.description.abstractA 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.
dc.identifier.DOI-ID10.1016/j.molstruc.2016.02.089
dc.identifier.issn00222860
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/15684
dc.language.isoEnglish
dc.publisherElsevier B.V.
dc.subjectCrystal growth
dc.subjectDensity functional theory
dc.subjectHydrogen bonds
dc.subjectMolecules
dc.subjectSingle crystals
dc.subjectX ray diffraction
dc.subjectFirst-order hyperpolarizability
dc.subjectFTIR and FT-Raman spectra
dc.subjectGlobal and local reactivity descriptors
dc.subjectHomo-lumo
dc.subjectMolecular electrostatic potentials
dc.subjectNBO and NLO
dc.subjectSingle crystal x-ray diffraction
dc.subjectSpectroscopic characterization
dc.subjectCrystal structure
dc.titleSynthesis, single crystal structure, spectroscopic characterization and molecular properties of (2E)-3-(2,6-dichlorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
dc.typeArticle

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