1 Ocak 2016 Dergi makalesi Açık Erişim

Kumru, Mustafa; Altun, Ahmet; Kocademir, Mustafa; Kucuk, Vesile; Bardakci, Tayyibe; Sasmaz, Ibrahim

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  <identifier identifierType="URL">https://aperta.ulakbim.gov.tr/record/56721</identifier>
  <creators>
    <creator>
      <creatorName>Kumru, Mustafa</creatorName>
      <givenName>Mustafa</givenName>
      <familyName>Kumru</familyName>
      <affiliation>Fatih Univ, Fac Arts &amp; Sci, Dept Phys, Istanbul, Turkey</affiliation>
    </creator>
    <creator>
      <creatorName>Altun, Ahmet</creatorName>
      <givenName>Ahmet</givenName>
      <familyName>Altun</familyName>
      <affiliation>Fatih Univ, Fac Arts &amp; Sci, Dept Phys, Istanbul, Turkey</affiliation>
    </creator>
    <creator>
      <creatorName>Kocademir, Mustafa</creatorName>
      <givenName>Mustafa</givenName>
      <familyName>Kocademir</familyName>
      <affiliation>Fatih Univ, Fac Arts &amp; Sci, Dept Phys, Istanbul, Turkey</affiliation>
    </creator>
    <creator>
      <creatorName>Kucuk, Vesile</creatorName>
      <givenName>Vesile</givenName>
      <familyName>Kucuk</familyName>
      <affiliation>Fatih Univ, Fac Arts &amp; Sci, Dept Phys, Istanbul, Turkey</affiliation>
    </creator>
    <creator>
      <creatorName>Bardakci, Tayyibe</creatorName>
      <givenName>Tayyibe</givenName>
      <familyName>Bardakci</familyName>
      <affiliation>Fatih Univ, Fac Arts &amp; Sci, Dept Phys, Istanbul, Turkey</affiliation>
    </creator>
    <creator>
      <creatorName>Sasmaz, Ibrahim</creatorName>
      <givenName>Ibrahim</givenName>
      <familyName>Sasmaz</familyName>
      <affiliation>Fatih Univ, Fac Arts &amp; Sci, Dept Phys, Istanbul, Turkey</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Combined Experimental And Quantum Chemical Studies On Spectroscopic (Ft-Ir, Ft-Raman, Uv-Vis, And Nmr) And Structural Characteristics Of Quinoline-5-Carboxaldehyde</title>
  </titles>
  <publisher>Aperta</publisher>
  <publicationYear>2016</publicationYear>
  <dates>
    <date dateType="Issued">2016-01-01</date>
  </dates>
  <resourceType resourceTypeGeneral="Text">Journal article</resourceType>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://aperta.ulakbim.gov.tr/record/56721</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsIdenticalTo">10.1016/j.molstruc.2016.06.066</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">Comparative experimental and theoretical studies have been performed on the structure and spectral (FT-IR, FT-Raman, UV-Vis and NMR) features of quinoline-5-carboxaldehyde. Quantum chemical calculations have been carried out at Hartree-Fock and density functional B3LYP levels with the triple-zeta 6-311++G** basis set. Two stable conformers of quinoline-5-carboxaldehyde arising from the orientation of the carboxaldehyde moiety have been located at the room temperature. The energetic separation of these conformers is as small as 2.5 kcal/mol with a low transition barrier (around 9 kcal/mol). Therefore, these conformers are expected to coexist at the room temperature. Several molecular characteristics of quinoline-5-carboxaldehyde obtained through B3LYP and time-dependent B3LYP calculations, such as conformational stability, key geometry parameters, vibrational frequencies, IR and Raman intensities, UV-Vis vertical excitation energies and the corresponding oscillator strengths have been analyzed. The H-1 and C-13 NMR chemical shifts of quinoline-5-carboxaldehyde were also investigated. (C) 2016 Elsevier B.V. All rights reserved.</description>
  </descriptions>
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