کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1233958 | 1495241 | 2014 | 7 صفحه PDF | دانلود رایگان |

• FT-IR, Raman, single-crystal XRD and DFT analyses of 2-acetyl-5-chlorothiophene.
• According to conformational energy barrier, the O,S-cis isomer is preferred.
• Compound crystallizes in monoclinic space group C2/c.
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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Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 127, 5 June 2014, Pages 67–73