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

Chandraju Sadolalu Chidan Kumar, Cemal Parlak, Hoong-Kun Fun, Mahir Tursun, Gürkan Keşan, Siddegowda Chandraju, Ching Kheng Quah

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 127 , 67-73, (2014)

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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. Copyright © 2014 Elsevier B.V. All rights reserved.