1 Ocak 2012 Dergi makalesi Açık Erişim

Kumru, M.; Kucuk, V.; Kocademir, M.

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  <identifier identifierType="URL">https://aperta.ulakbim.gov.tr/record/88697</identifier>
  <creators>
    <creator>
      <creatorName>Kumru, M.</creatorName>
      <givenName>M.</givenName>
      <familyName>Kumru</familyName>
      <affiliation>Fatih Univ, Dept Phys, Fac Arts &amp; Sci, Istanbul, Turkey</affiliation>
    </creator>
    <creator>
      <creatorName>Kucuk, V.</creatorName>
      <givenName>V.</givenName>
      <familyName>Kucuk</familyName>
      <affiliation>Fatih Univ, Dept Phys, Fac Arts &amp; Sci, Istanbul, Turkey</affiliation>
    </creator>
    <creator>
      <creatorName>Kocademir, M.</creatorName>
      <givenName>M.</givenName>
      <familyName>Kocademir</familyName>
      <affiliation>Fatih Univ, Dept Phys, Fac Arts &amp; Sci, Istanbul, Turkey</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Determination Of Structural And Vibrational Properties Of 6-Quinolinecarboxaldehyde Using Ft-Ir, Ft-Raman And Dispersive-Raman Experimental Techniques And Theoretical Hf And Dft (B3Lyp) Methods</title>
  </titles>
  <publisher>Aperta</publisher>
  <publicationYear>2012</publicationYear>
  <dates>
    <date dateType="Issued">2012-01-01</date>
  </dates>
  <resourceType resourceTypeGeneral="Text">Journal article</resourceType>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://aperta.ulakbim.gov.tr/record/88697</alternateIdentifier>
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  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsIdenticalTo">10.1016/j.saa.2012.05.001</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>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">The FT-IR (4000-50 cm(-1)), FT-Raman (4000-50 cm(-1)) and Dispersive-Raman (3500-50 cm(-1)) spectra of solid sample of 6-quinolinecarboxaldehyde (6QC) have been recorded. The structure, vibrational frequencies, IR intensities, Raman activities and thermodynamic properties of the two possible aldehyde rotamers of 6QC have been calculated at the Hartree-Fock (HF) and density functional B3LYP levels employing 6-311++G(d,p) basis set. The complete assignments were performed on the basis of the potential energy distribution (PED) of the all vibrational modes. Since HF and B3LYP mode definitions of this molecule are quite similar to each other, we only give in Table 3 PED of Rod calculated at B3LYP level for the sake of simplicity. Potential energy surface has been scanned over the C3-C2-C1=O16 torsion angle. When the O atom of the aldehyde is farther away than the nitrogen atom of the quinoline, 6QC has the lowest possible energy, and thus is in its ground state. The scaled theoretical frequencies of the lowest energy rotamer agree also slightly better than those of the higher energy rotamer with the experimental frequencies. The thermodynamic characteristics of the ground state of 6QC have been theoretically investigated at 298.15 K temperature. (c) 2012 Elsevier B.V. All rights reserved.</description>
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