title: Synthesis, molecular structure, FT-IR, Raman, XRD and theoretical investigations of (2E)-1-(5-chlorothiophen-2-yl)-3-(naphthalen-2-yl)prop-2-en-1-one.
abstract: A novel (2E)-1-(5-chlorothiophen-2-yl)-3-(naphthalen-2-yl)prop-2-en-1-one [C17H11ClOS] compound has been synthesized and its structure has been characterized by FT-IR, Raman and single-crystal X-ray diffraction techniques. The isomers, optimized geometrical parameters, normal mode frequencies and corresponding vibrational assignments of the compound have been examined by means of the density functional theory method, employing, the Becke-3-Lee-Yang-Parr functional and the 6-311+G(3df,p) basis set. 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 monoclinic space group P2₁/c with the unit cell parameters a=5.7827(8)Å, b=14.590(2)Å, c=16.138(2)Å and β=89.987 (°). The CC bond of the central enone group adopts an E configuration. 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: 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: Cemal
authors.initials: C
authors.lastname: Parlak
authors.affiliation: Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit, Mauritius.
authors.forename: Lydia
authors.initials: L
authors.lastname: Rhyman
authors.affiliation: Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit, Mauritius. Electronic address: p.ramasami@uom.ac.mu.
authors.forename: Ponnadurai
authors.initials: P
authors.lastname: Ramasami
authors.affiliation: Department of Physics, Dumlupinar University, Kütahya 43100, Turkey.
authors.forename: Mahir
authors.initials: M
authors.lastname: Tursun
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: D004583:Electrons; D007536:Isomerism; D008958:Models, Molecular; D008968:Molecular Conformation; D009281:Naphthalenes / Q000138:chemical synthesis* / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013876:Thiophenes / Q000138:chemical synthesis* / Q000737:chemistry*; D014732:Vibration; D014961:X-Ray Diffraction
chemical_list: C000595704:(2E)-1-(5-chlorothiophen-2-yl)-3-(naphthalen-2-yl)prop-2-en-1-one; D009281:Naphthalenes; D013876:Thiophenes
keywords: 5-Chlorothiophene chalcone analogue; Crystal structure; DFT; Vibrational spectra; XRD