1 Ocak 2014 Dergi makalesi Açık Erişim

Badoglu, S.; Yurdakul, S.

Dublin Core

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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Badoglu, S.</dc:creator>
  <dc:creator>Yurdakul, S.</dc:creator>
  <dc:date>2014-01-01</dc:date>
  <dc:description>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.</dc:description>
  <dc:identifier>https://aperta.ulakbim.gov.trrecord/64565</dc:identifier>
  <dc:identifier>oai:zenodo.org:64565</dc:identifier>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>http://www.opendefinition.org/licenses/cc-by</dc:rights>
  <dc:source>OPTICS AND SPECTROSCOPY 117(2) 201-212</dc:source>
  <dc:title>DFT study of solvent effects on 3-hydroxy-2-quinoxalinecarboxylic acid tautomers</dc:title>
  <dc:type>info:eu-repo/semantics/article</dc:type>
  <dc:type>publication-article</dc:type>
</oai_dc:dc>