title: Experimental and theoretical FT-IR, Raman and XRD study of 2-acetyl-5-chlorothiophene.
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.
authors.affiliation: X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.
authors.forename: Chandraju Sadolalu
authors.initials: CS
authors.lastname: Chidan Kumar
authors.affiliation: Department of Physics, Dumlupinar University, Kütahya 43100, Turkey. Electronic address: cemal.parlak@dpu.edu.tr.
authors.forename: Cemal
authors.initials: C
authors.lastname: Parlak
authors.affiliation: X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.
authors.forename: Hoong-Kun
authors.initials: HK
authors.lastname: Fun
authors.affiliation: Department of Physics, Dumlupinar University, Kütahya 43100, Turkey.
authors.forename: Mahir
authors.initials: M
authors.lastname: Tursun
authors.affiliation: Institute of Physics and Biophysics, Faculty of Science, University of South Bohemia, Branišovská 31, České Budějovice 370 05, Czech Republic.
authors.forename: Gürkan
authors.initials: G
authors.lastname: Keşan
authors.affiliation: Department of Sugar Technology and Chemistry, Sir M. Visvesvaraya PG Center, University of Mysore, Tubinakere, Mandya 571402, India.
authors.forename: Siddegowda
authors.initials: S
authors.lastname: Chandraju
authors.affiliation: X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.
authors.forename: Ching Kheng
authors.initials: CK
authors.lastname: Quah
mesh_terms: D008956:Models, Chemical; D008958:Models, Molecular; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013876:Thiophenes / Q000737:chemistry*
chemical_list: D013876:Thiophenes
keywords: 2-Acetyl-5-chlorothiophene; Crystal structures; DFT; Vibrational spectra; XRD