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

Chidan Kumar CS 1 , Parlak C 2 , Fun HK 3 , Tursun M 4 , Keşan G 5 , Chandraju S 6 Show all authors , Quah CK 1

Affiliations 

  • 1 X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia
  • 2 Department of Physics, Dumlupinar University, Kütahya 43100, Turkey. Electronic address: cemal.parlak@dpu.edu.tr
  • 3 X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia
  • 4 Department of Physics, Dumlupinar University, Kütahya 43100, Turkey
  • 5 Institute of Physics and Biophysics, Faculty of Science, University of South Bohemia, Branišovská 31, České Budějovice 370 05, Czech Republic
  • 6 Department of Sugar Technology and Chemistry, Sir M. Visvesvaraya PG Center, University of Mysore, Tubinakere, Mandya 571402, India
Spectrochim Acta A Mol Biomol Spectrosc, 2014 Jun 5;127:67-73.
PMID: 24632158 DOI: 10.1016/j.saa.2014.02.033

Abstract

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.

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