1 Ocak 2011 Dergi makalesi Açık Erişim

Turkyilmaz, Murat; Ozdemir, Namik; Baran, Yakup

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{
  "@context": "https://schema.org/", 
  "@id": 21693, 
  "@type": "ScholarlyArticle", 
  "creator": [
    {
      "@type": "Person", 
      "affiliation": "Trakya Univ, Fac Sci, Dept Chem, TR-22030 Edirne, Turkey", 
      "name": "Turkyilmaz, Murat"
    }, 
    {
      "@type": "Person", 
      "affiliation": "Ondokuz Mayis Univ, Fac Arts & Sci, Dept Phys, TR-55139 Kurupelit, Samsun, Turkey", 
      "name": "Ozdemir, Namik"
    }, 
    {
      "@type": "Person", 
      "affiliation": "Canakkale Onsekiz Mart Univ, Fac Arts & Sci, Dept Chem, TR-17020 Canakkale, Turkey", 
      "name": "Baran, Yakup"
    }
  ], 
  "datePublished": "2011-01-01", 
  "description": "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.", 
  "headline": "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", 
  "identifier": 21693, 
  "image": "https://aperta.ulakbim.gov.tr/static/img/logo/aperta_logo_with_icon.svg", 
  "license": "http://www.opendefinition.org/licenses/cc-by", 
  "name": "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", 
  "url": "https://aperta.ulakbim.gov.tr/record/21693"
}