Synthesis, molecular structure, FT-IR, Raman, XRD and theoretical investigations of (2E)-1-(5-chlorothiophen-2-yl)-3-(naphthalen-2-yl)prop-2-en-1- one

Chidan Kumar, C. S. and Fun, H. K. and Parlak, C. and Rhyman, L. and Ramasami, P. and Tursun, M. and Chandraju, S. and Quah, C. K. (2014) Synthesis, molecular structure, FT-IR, Raman, XRD and theoretical investigations of (2E)-1-(5-chlorothiophen-2-yl)-3-(naphthalen-2-yl)prop-2-en-1- one. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 132. pp. 174-182. ISSN 1386-1425

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A novel (2E)-1-(5-chlorothiophen-2-yl)-3-(naphthalen-2-yl)prop-2-en-1-one C17H11ClOS compound has been synthesized and its structure has been characterized by FT-IR, Raman and single-crystal X-ray diffraction techniques. The isomers, optimized geometrical parameters, normal mode frequencies and corresponding vibrational assignments of the compound have been examined by means of the density functional theory method, employing, the Becke-3-Lee-Yang-Parr functional and the 6-311+G(3df,p) basis set. Reliable vibrational assignments and molecular orbitals have been investigated by the potential energy distribution and natural bonding orbital analyses, respectively. The compound crystallizes in the monoclinic space group P2 1/c with the unit cell parameters a = 5.7827(8) à , b = 14.590(2) à , c = 16.138(2) à and β = 89.987 (°). The CC bond of the central enone group adopts an E configuration. There is a good agreement between the theoretically predicted structural parameters and vibrational frequencies and those obtained experimentally.

Item Type: Article
Uncontrolled Keywords: infrared spectroscopy, Crystal structure, Single crystal x-ray diffraction, X ray diffraction, chemical structure, chemistry, synthesis, Chalcones, Chemical bonds, Molecular orbitals, Spectroscopy, Fourier Transform Infrared, Isomers, Theoretical investigations, Electrons, Raman spectrometry, conformation, Molecular Conformation, X-Ray Diffraction, electron, Models, thiophene derivative, XRD, DFT, Thiophenes, Molecular, Raman, Spectrum Analysis, naphthalene derivative, Naphthalenes, vibration, Vibration, (2E)-1-(5-chlorothiophen-2-yl)-3-(naphthalen-2-yl)prop-2-en-1-one, Density functional theory methods, isomerism, Isomerism, Natural bonding orbitals, Potential energy distribution, Vibrational spectra
Subjects: D Physical Science > Sugar Technology
Divisions: PG Centre Mandya > Sugar Technology
Depositing User: Arshiya Kousar
Date Deposited: 17 Jun 2019 07:47
Last Modified: 17 Jun 2019 07:47

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