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.
abstract: The title molecular salt, 4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium chloride hydrate (C(12)H(14)N(3)O(+)·Cl-·H(2)O), 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) (1)H and (13)C 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.
authors.affiliation: Department of Chemistry, Faculty of Science, Trakya University, 22030 Edirne, Turkey.
authors.forename: Murat
authors.initials: M
authors.lastname: Türkyılmaz
authors.forename: Namık
authors.initials: N
authors.lastname: Özdemir
authors.forename: Yakup
authors.initials: Y
authors.lastname: Baran
mesh_terms: D002244:Carbon / Q000737:chemistry; D002712:Chlorides / Q000737:chemistry*; D003198:Computer Simulation; D003460:Crystallization; D006859:Hydrogen / Q000737:chemistry; D007093:Imidazoles / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods; D008956:Models, Chemical; D008968:Molecular Conformation; D055095:Optics and Photonics; D011726:Pyridinium Compounds / Q000737:chemistry*; D012984:Software; D013053:Spectrophotometry / Q000379:methods*; D013055:Spectrophotometry, Infrared / Q000379:methods; D055672:Static Electricity; D014961:X-Ray Diffraction / Q000379:methods; D014965:X-Rays
chemical_list: C569450:4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo(4,5-c)pyridin-5-ium chloride hydrate; D002712:Chlorides; D007093:Imidazoles; D011726:Pyridinium Compounds; D002244:Carbon; D006859:Hydrogen