Experimental and theoretical FT-IR, Raman and XRD study of 2-acetyl-5-chlorothiophene
Makaleler > Tam Makale · 2014
Yazarlar: Chandraju Sadolalu Chidan KUMAR, Cemal PARLAK, Hoong-Kun FUN, Mahir Tursun, Gurkan KESAN, Siddegowda CHANDRAJU, Ching Kheng QUAH
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, SCI Expanded İndekslerine Giren Dergi, Uluslararası, 2014, cilt 127, ss 67-73
DOI: 10.1016/j.saa.2014.02.033
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.