title: Molecular structure, FT-IR, NBO, HOMO and LUMO, MEP and first order hyperpolarizability of (2E)-1-(2,4-Dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one by HF and density functional methods.
abstract: (2E)-1-(2,4-Dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is synthesized by using 2,4-dichloroacetophenone and 3,4,5-trimethoxybenzaldehyde in ethanol. The structure of the compound was confirmed by IR and single crystal X-ray diffraction studies. FT-IR spectrum of (2E)-1-(2,4-dichloro-phenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one was recorded and analyzed. The crystal structure is also described. The vibrational wavenumbers were computed using HF and DFT methods and are assigned with the help of potential energy distribution method. The first hyperpolarizability and infrared intensities are also reported. The geometrical parameters of the title compound obtained from XRD studies are in agreement with the calculated (DFT) values. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. MEP was performed by the DFT method. From the MEP map of the title molecule, negative region is mainly localized over the electronegative oxygen atoms, in the carbonyl group and the oxygen atom O4 of the methoxy group and the maximum positive region is localized on the phenyl rings.
authors: Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
authors: Y
authors: Y
authors: Sheena Mary
authors: Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. Electronic address: cyphyp@rediffmail.com.
authors: C
authors: C
authors: Yohannan Panicker
authors: Department of Physics, Christ College, Irinjalakkuda, Trichur, Kerala, India.
authors: P L
authors: PL
authors: Anto
authors: Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Karnataka, India.
authors: M
authors: M
authors: Sapnakumari
authors: Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Karnataka, India.
authors: B
authors: B
authors: Narayana
authors: Department of Studies in Chemistry-Industrial Chemistry Section, Mangalore University, Mangalagangotri, Karnataka, India.
authors: B K
authors: BK
authors: Sarojini
mesh_terms: D001555:Benzene Derivatives / Q000737:chemistry*; D018360:Crystallography, X-Ray; D004583:Electrons; D006843:Hydrocarbons, Chlorinated / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D017711:Nonlinear Dynamics; D055620:Optical Phenomena; D011407:Propane / Q000031:analogs & derivatives* / Q000737:chemistry; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D055672:Static Electricity; D014732:Vibration
chemical_list: C000598534:1-(2,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one; D001555:Benzene Derivatives; D006843:Hydrocarbons, Chlorinated; D011407:Propane
keywords: Chlorophenyl; DFT; FT-IR; PED; Trimethoxy