(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

Parlak C 1 , Ramasami P 2 , Kumar CS 3 , Tursun M 1 , Quah CK 4 , Rhyman L 2 Show all authors , Bilge M 5 , Fun HK 6 , Chandraju S 7

Affiliations 

  • 1 Department of Physics, Dumlupinar University, Kütahya 43100, Turkey
  • 2 Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit 80837, Mauritius
  • 3 X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM Penang, Malaysia; Department of Engineering Chemistry, Alva's Institute of Engineering & Technology, Visvesvaraya Technological University, Moodbidri 574225, Karnataka, India. Electronic address: chidankumar@gmail.com
  • 4 X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM Penang, Malaysia
  • 5 Department of Physics, Science Faculty, Ege University, İzmir 35100, Turkey
  • 6 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
  • 7 Department of Sugar Technology and Chemistry, Sir M. Visvesvaraya PG Center, University of Mysore, Tubinakere, Mandya 571402, India
Spectrochim Acta A Mol Biomol Spectrosc, 2015 Oct 5;149:385-95.
PMID: 25974671 DOI: 10.1016/j.saa.2015.04.022

Abstract

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.

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