1 Ocak 2013 Dergi makalesi Açık Erişim

Tasal, Erol; Kumalar, Mustafa

Citation Style Language JSON

{
  "DOI": "10.1016/j.saa.2012.08.083", 
  "abstract": "FT-IR spectra was recorded for 3-(2-(4-isopropylpiperazin- 1 -yl)-2-oxoethyl)-6-(4-methoxybenzoyl) benzo [d]thiazol-2(3H)-one molecule (abbreviated as IOMBT) sample in solid state. Conformational analysis of IOMBT was performed to determine the most stable conformer. Potential energy curves of IOMBT were obtained performing a relaxed scan of D1-7 dihedral angels at B3LYP/6-311++G(d,p) level of theory. Geometrical parameters of these structures were optimized by using the same method. The molecular geometry of IOMBT was reoptimized at DFT(B3LYP) and HF methods using 6-311++G(d,p), 6-311+G(d), 6-311G(d,p), 6-311G(d) and 6-31++G(d,p) basis sets for the lowest energy conformer. The vibrational frequencies, IR intensities were calculated at DFT(B3LYP) and HF methods. The thermodynamic parameters (such as zero-point vibrational energy, E-HOMO, E-LUMO, thermal corrections to energy, enthalpy and Gibbs free energy, and entropy) have also been computed. The LUMO-HOMO energy gap of IOMBT shows that the energy gap reflects the chemical reactivity and the level of conductivity of the molecule. (C) 2012 Elsevier B.V. All rights reserved.", 
  "author": [
    {
      "family": "Tasal", 
      "given": " Erol"
    }, 
    {
      "family": "Kumalar", 
      "given": " Mustafa"
    }
  ], 
  "container_title": "SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY", 
  "id": "16089", 
  "issued": {
    "date-parts": [
      [
        2013, 
        1, 
        1
      ]
    ]
  }, 
  "page": "204-217", 
  "title": "Ab initio HF, DFT and experimental (FT-IR) investigation of vibrational spectroscopy of 3-(2-(4-isopropylpiperazin-1-yl)-2-oxoethyl)-6-(4-methoxybenzoyl)benzo[d]thiazol-2(3H)-one", 
  "type": "article-journal", 
  "volume": "101"
}