1 Ocak 2011 Dergi makalesi Açık Erişim

Turkyilmaz, Murat; Ozdemir, Namik; Baran, Yakup

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    <subfield code="a">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.</subfield>
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    <subfield code="u">Trakya Univ, Fac Sci, Dept Chem, TR-22030 Edirne, Turkey</subfield>
    <subfield code="a">Turkyilmaz, Murat</subfield>
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    <subfield code="u">Ondokuz Mayis Univ, Fac Arts &amp; Sci, Dept Phys, TR-55139 Kurupelit, Samsun, Turkey</subfield>
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    <subfield code="a">Baran, Yakup</subfield>
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