Parlak, C. and Ramasami, P. and Kumar, C. S. C. and Tursun, M. and Quah, C. K. and Rhyman, L. and Bilge, M. and Fun, Hoong-Kun and Chandraju, S. (2015) (2E)-1-(5-Chlorothiophen-2-yl)-3-{4-(E)-2-phenylethenyl]phenyl} prop-2-en-1-one: Synthesis, XRD, FT-IR, Raman and DFT studies. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 149. pp. 385-395. ISSN 1386-1425
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A novel (2E)-1-(5-chlorothiophen-2-yl)-3-{4-(E)-2-phenylethenyl]phenyl}prop -2-en-1-one C21H15ClOS] compound has been synthesized and its structure has been characterized by FT-IR, Raman and single-crystal X-ray diffraction techniques. The conformational isomers, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of the compound have been examined by means of HF, MP2, BP86, BLYP, BMK, B3LYP, B3PW91, B3P86 and M06-2X functionals. Reliable vibrational assignments and molecular orbitals have been investigated by the potential energy distribution and natural bonding orbital analyses, respectively. The compound crystallizes in the triclinic space group P-1 with the cis-trans-trans form. There is a good agreement between the experimentally determined structural parameters and vibrational frequencies of the compound and those predicted theoretically using the density functional theory with the BLYP and BP86 functionals. (C) 2015 Elsevier B.V. All rights reserved.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | 5-Chlorothiophene chalcone analogues; Crystal structures; Vibrational spectra; XRD; DFT |
| Subjects: | D Physical Science > Sugar Technology |
| Divisions: | PG Centre Mandya > Sugar Technology |
| Depositing User: | Users 19 not found. |
| Date Deposited: | 30 May 2019 07:15 |
| Last Modified: | 01 Jun 2019 11:36 |
| URI: | http://eprints.uni-mysore.ac.in/id/eprint/671 |
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