Micro-Raman, Mid-IR, Far-IR and DFT studies on 2-[4-(4-Fluorobenzamido)phenyl]benzothiazole
Makaleler > Tam Makale · 2014
Yazarlar: Ozan ÜNSALAN, YUSUF SERT, HATİCE ARI, A SİMAO, AYBERK YILMAZ, MUSTAFA BÖYÜKATA, O. Bolukbasi, KAYHAN BOLELLİ, İSMAİL YALÇIN
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, SCI Expanded İndekslerine Giren Dergi, Uluslararası, 2014, cilt 125, ss 414-421
DOI: 10.1016/j.saa.2014.01.118
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.