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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| Authors: | Türkyılmaz Murat Özdemir Namık Baran Yakup |
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| Affiliation: | aDepartment of Chemistry, Faculty of Science, Trakya University, 22030 Edirne, Turkey;bDepartment of Physics, Faculty of Arts and Sciences, Ondokuz May?s University, 55139 Kurupelit, Samsun, Turkey;cDepartment of Chemistry, Faculty of Arts and Sciences, Çanakkale Onsekiz Mart University, 17020 Çanakkale, Turkey |
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| Abstract: | The title molecular salt, 4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium chloride hydrate (C12H14N3O+·Clˉ·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) 1H and 13C 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/6-311++G(d,p) level. |
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| Keywords: | X-ray structure determination IR and NMR spectroscopy DFT calculations Molecular electrostatic potential (MEP) Non-linear optical properties |
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