1 Ocak 2013 Dergi makalesi Açık Erişim

Tasal, Erol; Kumalar, Mustafa

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  <identifier identifierType="URL">https://aperta.ulakbim.gov.tr/record/16089</identifier>
  <creators>
    <creator>
      <creatorName>Tasal, Erol</creatorName>
      <givenName>Erol</givenName>
      <familyName>Tasal</familyName>
      <affiliation>Eskisehir Osmangazi Univ, Fac Arts &amp; Sci, Dept Phys, TR-26480 Eskisehir, Turkey</affiliation>
    </creator>
    <creator>
      <creatorName>Kumalar, Mustafa</creatorName>
      <givenName>Mustafa</givenName>
      <familyName>Kumalar</familyName>
      <affiliation>Eskisehir Osmangazi Univ, Fac Arts &amp; Sci, Dept Phys, TR-26480 Eskisehir, Turkey</affiliation>
    </creator>
  </creators>
  <titles>
    <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</title>
  </titles>
  <publisher>Aperta</publisher>
  <publicationYear>2013</publicationYear>
  <dates>
    <date dateType="Issued">2013-01-01</date>
  </dates>
  <resourceType resourceTypeGeneral="Text">Journal article</resourceType>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://aperta.ulakbim.gov.tr/record/16089</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsIdenticalTo">10.1016/j.saa.2012.08.083</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="http://www.opendefinition.org/licenses/cc-by">Creative Commons Attribution</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
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  <descriptions>
    <description descriptionType="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.</description>
  </descriptions>
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