1 Ocak 2014 Dergi makalesi Açık Erişim

Badoglu, S.; Yurdakul, S.

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  <identifier identifierType="URL">https://aperta.ulakbim.gov.tr/record/64565</identifier>
  <creators>
    <creator>
      <creatorName>Badoglu, S.</creatorName>
      <givenName>S.</givenName>
      <familyName>Badoglu</familyName>
      <affiliation>Gazi Univ, Dept Phys, Fac Sci, Teknikokullar, TR-06500 Ankara, Turkey</affiliation>
    </creator>
    <creator>
      <creatorName>Yurdakul, S.</creatorName>
      <givenName>S.</givenName>
      <familyName>Yurdakul</familyName>
      <affiliation>Gazi Univ, Dept Phys, Fac Sci, Teknikokullar, TR-06500 Ankara, Turkey</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Dft Study Of Solvent Effects On 3-Hydroxy-2-Quinoxalinecarboxylic Acid Tautomers</title>
  </titles>
  <publisher>Aperta</publisher>
  <publicationYear>2014</publicationYear>
  <dates>
    <date dateType="Issued">2014-01-01</date>
  </dates>
  <resourceType resourceTypeGeneral="Text">Journal article</resourceType>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://aperta.ulakbim.gov.tr/record/64565</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsIdenticalTo">10.1134/S0030400X14080049</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">By using the combination of density functional theory (DFT) B3LYP/6-311++G(d,g) within polarized continuum (PCM) model, solvent effects on 3-hydroxy-2-quinoxalinecarboxylic acid (3HQC) tautomers were investigated. Geometrical parameters, vibrational frequencies, electronic and energetic properties, and the nucleus-independent chemical shifts (NICS) were calculated in benzene, diethyl ether, and water. It has been seen that these molecular features of 3HQC are mostly solvent dependent.</description>
  </descriptions>
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