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    1,1?-(Piperazine-1,4-diyl)dipropan-2-ol
    (Wiley-Blackwell, 2011) Turkyilmaz, Murat; Baran, Yakup; Ozdemir, Namik
    The asymmetric unit of the crystal contains one-fourth of the title compound, C10H22N2O2, with the centre of the piperazine ring located at a site of 2/m symmetry. The piperazine ring adopts a chair conformation. The methine and methylene C atoms of the 2-hydroxypropyl groups show symmetry-imposed disorder over two equally occupied and mutually exclusive sets of positions. Only intramolecular O-H center dot center dot center dot N contacts are observed.
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    2-[2-(1H-Imidazol-3-ium-5-yl)ethyl]-3-(pyridin-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium bis(perchlorate)
    (Wiley-Blackwell, 2011) Turkyilmaz, Murat; Baran, Yakup; Ozdemir, Namik
    In the title molecular salt, C17H17N5+center dot 2ClO(4), the dihedral angles between the fused-ring system and the pendant five- and six-membered heterocyclic rings are 6.4 (2) and 41.29 (19)degrees, respectively. The O atoms of both perchlorate anions are disordered over two sets of sites with occupancy ratios of 0.614 (8):0.386 (8) and 0.591 (7):0.409 (7). An intramolecular C-H center dot center dot center dot N contact occurs in the cation. In the crystal, the components are linked by N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds and pi-pi stacking interactions [centroid-centroid separation = 3.642 (3) angstrom].
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    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
    (Pergamon-Elsevier Science Ltd, 2011) Turkyilmaz, Murat; Ozdemir, Namik; Baran, Yakup
    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.