1 Ocak 2011 Dergi makalesi Açık Erişim

Turkyilmaz, Murat; Ozdemir, Namik; Baran, Yakup

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  <identifier identifierType="URL">https://aperta.ulakbim.gov.tr/record/21693</identifier>
  <creators>
    <creator>
      <creatorName>Turkyilmaz, Murat</creatorName>
      <givenName>Murat</givenName>
      <familyName>Turkyilmaz</familyName>
      <affiliation>Trakya Univ, Fac Sci, Dept Chem, TR-22030 Edirne, Turkey</affiliation>
    </creator>
    <creator>
      <creatorName>Ozdemir, Namik</creatorName>
      <givenName>Namik</givenName>
      <familyName>Ozdemir</familyName>
      <affiliation>Ondokuz Mayis Univ, Fac Arts &amp; Sci, Dept Phys, TR-55139 Kurupelit, Samsun, Turkey</affiliation>
    </creator>
    <creator>
      <creatorName>Baran, Yakup</creatorName>
      <givenName>Yakup</givenName>
      <familyName>Baran</familyName>
      <affiliation>Canakkale Onsekiz Mart Univ, Fac Arts &amp; Sci, Dept Chem, TR-17020 Canakkale, Turkey</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Synthesis, Spectroscopic Characterization, X-Ray Structure And Dft Studies On 4-(2-Hydroxyphenyl)-4,5,6,7-Tetrahydro-1H-Imidazo[4,5-C]Pyridin-5-Ium Chloride Hydrate</title>
  </titles>
  <publisher>Aperta</publisher>
  <publicationYear>2011</publicationYear>
  <dates>
    <date dateType="Issued">2011-01-01</date>
  </dates>
  <resourceType resourceTypeGeneral="Text">Journal article</resourceType>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://aperta.ulakbim.gov.tr/record/21693</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsIdenticalTo">10.1016/j.saa.2011.07.063</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 title molecular salt, 4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium chloride hydrate (C12H14N3O+.Cl-.H2O), was synthesized and characterized by IR-NMR spectroscopy and single-crystal X-ray diffraction. In addition to the molecular geometry from X-ray experiment, the molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) H-1 and C-13 NMR chemical shift values of the title compound in the ground state have been calculated using the density functional theory (DFT/B3LYP) method with the 6-31++G(d,p) and 6-311++G(d,p) basis sets, and compared with the experimental data. Besides, molecular electrostatic potential (MEP) distribution and non-linear optical properties of the title compound were investigated by theoretical calculations at the B3LYP/6-31 1++G(d,p) level. (C) 2011 Elsevier B.V. All rights reserved.</description>
  </descriptions>
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