Micro-Raman, Mid-IR, Far-IR and DFT studies on 2-[4-(4-Fluorobenzamido)phenyl]benzothiazole

Unsalan O., Sert Y., Ari H., Simao A., Yılmaz A. İ., Boyukata M., ...Daha Fazla

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.125, ss.414-421, 2014 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 125
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1016/j.saa.2014.01.118
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.414-421
  • Anahtar Kelimeler: 2-[4-(4-Fluorobenzamido)phenyl]benzothiazole, Micro-Raman, Far-infrared, Mid-infrared, DFT, PED, ANTITUMOR BENZOTHIAZOLES, INHIBITOR, DERIVATIVES
  • İstanbul Üniversitesi Adresli: Evet

Özet

Molecular structure of 2-[4-(4-Fluorobenzamido)phenyl]benzothiazole was determined by quantum chemical calculations. MidIR and FarIR spectra were recorded at room temperature, with 4 cm(-1) resolution in the 4000-400 cm(-1) and 700-30 cm(-1) regions, respectively for the first time. Raman spectrum was recorded in the 4000-100 cm(-1) range. Optimized molecular structure and vibrational wavenumbers of the compound in its ground state have been calculated by using Density Functional Theory using B3LYP functional with 6-311++G(d,p) basis set. Vibrational wavenumbers were seen to be in good agreement with the experimental IR data. Furthermore, assignments of each vibrational mode were interpreted in terms of potential energy distributions in detail. (C) 2014 Elsevier B.V. All rights reserved.