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  • [ X ]
    Öğe
    Dichlorotriethylphosphine-[N-formyl-N,N'-bis(3,4-dimethoxy)benzyl-trimethylenediamine] platinum(II)
    (Pleiades Publishing Inc, 2014) Sahin, O.; Ozcan, E. O.; Gurbuz, N.; Ozdemir, I.; Buyukgungor, O.
    By treatment of 1,3-bis(3,4-dimethoxybenzyl)-3,4,5,6-tetrahydropyrimidinium chloride (1) with KOBu (t) and [PtCl2(PEt3)(2)](2) N-coordinated platinum complex (2) is obtained. The Pt atom is coordinated in square planar arrangements by two chloride ions in a trans-configuration, the N-formyl-N,N'-bisaryltrimethylenediamine nitrogen atom, and the phosphine P atom. An extensive three-dimensional network of three C-HaEuro broken vertical bar O hydrogen bonds, two C-HaEuro broken vertical bar pi and one pi aEuro broken vertical bar pi interactions are responsible for the crystal stabilization. Intermolecular hydrogen bonds and C-HaEuro broken vertical bar pi interactions produce R (2) (2) (6), R (2) (2) (22), R (2) (2) (24), R (3) (3) (23), R (4) (4) (26), and R (4) (4) (32) rings.
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    Öğe
    (E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol: X-ray and DFT-calculated structures
    (Maik Nauka/Interperiodica/Springer, 2010) Kosar, B.; Albayrak, C.; Odabasoglu, M.; Buyukgungor, O.
    The crystal structure of (E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol is determined by using X-ray diffraction and then the molecular structure is investigated with density functional theory (DFT). X-Ray study shows that the title compound has a strong intramolecular O-HaEuro broken vertical bar N hydrogen bond and three dimensional crystal structure is primarily determined by C-HaEuro broken vertical bar pi and weak van der Waals interactions. The strong O-HaEuro broken vertical bar N bond is an evidence of the preference for the phenol-imine tautomeric form in the solid state. Optimized molecular geometry is calculated with DFT at the B3LYP/6-31G(d,p) level. The IR spectra of compound were recorded experimentally and calculated to compare with each other. The results from both experiment and theoretical calculations are compared in this study.
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    Öğe
    Molecular and Computational Structure Characterizations of (E)-2-Ethoxy-6-[(4-fluorophenylimino)methyl]phenol
    (Springer, 2011) Albayrak, C.; Kosar, B.; Odabasoglu, M.; Buyukgungor, O.
    The (E)-2-ethoxy-6-[(4-fluorophenylimino)methyl]phenol compound was synthesized and characterized by X-ray Diffraction, IR and Electronic spectroscopy. X-Ray and IR results showed that the title compound preferred the enol form in solid state. UV-Vis absorption spectra of the title compound were recorded in different solvents. The results showed that the molecule existed only in enol form even in the solvent media. Electronic structure and spectroscopic properties of the title compound were investigated from calculative point of view. The gas phase geometry optimization was obtained based on X-ray geometry by DFT method with B3LYP applying 6-311G(d,p) basis set. Geometry optimizations in the solvent media were obtained with the same level of theory by the polarizable continuum model (PCM). TD-DFT calculations starting from the optimized geometry were made in both gas and solution phase to measure the excitation energies of enol and keto tautomers. Vibrational frequency and natural bond orbital analysis (NBO) were performed and the thermodynamic properties of the title compound were obtained at the optimized geometry with the same level of theory.