Experimental and theoretical FT-IR, Raman and XRD study of 2-acetyl-5-chlorothiophene

Chidan Kumar, C. S. and Parlak, C. and Fun, H. K. and Tursun, M. and Kesan, G. and Chandraju, S. and Quah, C. K. (2014) Experimental and theoretical FT-IR, Raman and XRD study of 2-acetyl-5-chlorothiophene. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 127. pp. 67-73. ISSN 1386-1425

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Official URL: https://doi.org/10.1016/j.saa.2014.02.033


The structure of 2-acetyl-5-chlorothiophene (ACT) has been characterized by FT-IR, Raman and single-crystal X-ray diffraction techniques. The isomers, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of ACT (C6H5ClOS) have been examined by the density functional theory, with the Becke-3-Lee-Yang-Parr functional and the 6-311+G(3df,p) basis set. Reliable vibrational assignments have been investigated by the potential energy distribution analysis. ACT crystallizes in monoclinic space group C2/c with the O,S-cis isomer. There is a good agreement between the theoretically predicted structural parameters and vibrational frequencies and those obtained experimentally. © 2014 Elsevier B.V. All rights reserved.

Item Type: Article
Uncontrolled Keywords: infrared spectroscopy, Crystal structure, Single crystal x-ray diffraction, X ray diffraction, chemical structure, chemistry, Spectroscopy, Fourier Transform Infrared, Isomers, Raman spectrometry, Monoclinic space groups, Chemical, Models, thiophene derivative, XRD, DFT, Thiophenes, Molecular, Raman, Spectrum Analysis, Potential energy distribution, Vibrational spectra, 2-Acetyl-5-chlorothiophene, chemical model, Normal-mode frequencies, Vibrational assignment
Subjects: D Physical Science > Sugar Technology
Divisions: PG Centre Mandya > Sugar Technology
Depositing User: Arshiya Kousar
Date Deposited: 18 Jun 2019 05:28
Last Modified: 18 Jun 2019 05:29
URI: http://eprints.uni-mysore.ac.in/id/eprint/3172

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