Micro-Raman, mid-IR, far-IR and DFT studies on 2-[4-(4-fluorobenzamido)phenyl]benzothiazole

O Unsalan; Y Sert; H Ari; A Simão; A Yilmaz; M Boyukata; O Bolukbasi; K Bolelli; I Yalcin

doi:10.1016/j.saa.2014.01.118

Micro-Raman, mid-IR, far-IR and DFT studies on 2-[4-(4-fluorobenzamido)phenyl]benzothiazole

Spectrochim Acta A Mol Biomol Spectrosc. 2014 May 5:125:414-21. doi: 10.1016/j.saa.2014.01.118. Epub 2014 Feb 10.

Authors

O Unsalan¹, Y Sert², H Ari³, A Simão⁴, A Yilmaz⁵, M Boyukata⁶, O Bolukbasi⁵, K Bolelli⁷, I Yalcin⁷

Affiliations

¹ University of Istanbul, Faculty of Science, Physics Department, Vezneciler-Fatih, TR-34134 Istanbul, Turkey. Electronic address: unsalan@istanbul.edu.tr.
² Bozok University, Faculty of Art & Sciences, Physics Department, TR-66100 Yozgat, Turkey; Sorgun Vocational School, Bozok University, Yozgat 66100, Turkey.
³ Bozok University, Faculty of Art & Sciences, Chemistry Department, TR-66200 Yozgat, Turkey.
⁴ University of Coimbra, Chemistry Department, P-3004-535 Coimbra, Portugal.
⁵ University of Istanbul, Faculty of Science, Physics Department, Vezneciler-Fatih, TR-34134 Istanbul, Turkey.
⁶ Bozok University, Faculty of Art & Sciences, Physics Department, TR-66100 Yozgat, Turkey.
⁷ Ankara University, Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Tandoğan, TR-06100 Ankara, Turkey.

PMID: 24568790
DOI: 10.1016/j.saa.2014.01.118

Abstract

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.

Keywords: 2-[4-(4-Fluorobenzamido)phenyl]benzothiazole; DFT; Far-infrared; Micro-Raman; Mid-infrared; PED.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Benzothiazoles / chemistry*
Hydrogen Bonding
Models, Molecular*
Molecular Conformation
Quantum Theory*
Spectroscopy, Fourier Transform Infrared
Spectrum Analysis, Raman*
Thermodynamics
Vibration

Substances

2-(4-(4-fluorobenzamido)phenyl)benzothiazole
Benzothiazoles
benzothiazole