(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. , RAMASAMİ P., KUMAR C. S. C. , Tursun M., QUAH C. K. , RHYMAN L., ...Daha Fazla

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.149, ss.385-395, 2015 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 149
  • Basım Tarihi: 2015
  • Doi Numarası: 10.1016/j.saa.2015.04.022
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Sayfa Sayıları: ss.385-395

Özet

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.