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


KUMAR C. S. C. , Parlak C. , FUN H., Tursun M., KESAN G., CHANDRAJU S., et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.127, ss.67-73, 2014 (SCI İndekslerine Giren Dergi)

  • Cilt numarası: 127
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1016/j.saa.2014.02.033
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Sayfa Sayısı: ss.67-73

Özet

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. (C) 2014 Elsevier B.V. All rights reserved.