1 Ocak 2011 Dergi makalesi Açık Erişim

Turkyilmaz, Murat; Ozdemir, Namik; Baran, Yakup

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        "affiliation": "Trakya Univ, Fac Sci, Dept Chem, TR-22030 Edirne, Turkey", 
        "name": "Turkyilmaz, Murat"
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      {
        "affiliation": "Ondokuz Mayis Univ, Fac Arts & Sci, Dept Phys, TR-55139 Kurupelit, Samsun, Turkey", 
        "name": "Ozdemir, Namik"
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      {
        "affiliation": "Canakkale Onsekiz Mart Univ, Fac Arts & Sci, Dept Chem, TR-17020 Canakkale, Turkey", 
        "name": "Baran, Yakup"
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    "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.", 
    "doi": "10.1016/j.saa.2011.07.063", 
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    "journal": {
      "issue": "1", 
      "pages": "360-367", 
      "title": "SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY", 
      "volume": "82"
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    "publication_date": "2011-01-01", 
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    "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"
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