1 Ocak 2011 Dergi makalesi Açık Erişim

Turkyilmaz, Murat; Ozdemir, Namik; Baran, Yakup

Citation Style Language JSON

{
  "DOI": "10.1016/j.saa.2011.07.063", 
  "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.", 
  "author": [
    {
      "family": "Turkyilmaz", 
      "given": " Murat"
    }, 
    {
      "family": "Ozdemir", 
      "given": " Namik"
    }, 
    {
      "family": "Baran", 
      "given": " Yakup"
    }
  ], 
  "container_title": "SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY", 
  "id": "21693", 
  "issue": "1", 
  "issued": {
    "date-parts": [
      [
        2011, 
        1, 
        1
      ]
    ]
  }, 
  "page": "360-367", 
  "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", 
  "type": "article-journal", 
  "volume": "82"
}