期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 127, 期 -, 页码 67-73出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2014.02.033
关键词
2-Acetyl-5-chlorothiophene; Crystal structures; Vibrational spectra; XRD; DFT
类别
资金
- Universiti Sains Malaysia
- USM [1002/PFIZIK/910323]
- RUC grant [1001/PSKBP/8630013]
- Deanship of Scientific Research at King Saud University [RGP VPP-207]
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.
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