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    Öğe
    Crystal structure and tautomerism of 1-[N-(4-iodophenyl)]aminomethylidene-2(1H)naphthalenone
    (Verlag Z Naturforsch, 2001) Ünver, H.; Kabak, M.; Zengin, D.M.; Durlu, T.N.
    1-[N-(4-Iodophenyl)]aminomethylidene-2(1H)naphthalenone (1) (C17H12NOI) has been studied by X-ray analysis, IR, H-1 NMR, UV and AM1 semi-empirical quantum mechanical methods. It crystallises in the monoclinic space group P2(1)/n with a=4.844(3), b=21.428(2), C=13.726(2) Angstrom, beta =93.07(2)degrees (R1=0.032 for 4132 reflections [I>2 sigma (I)]). The title compound is not planar and an intramolecular hydrogen bond connects O1 and N1 [2.530(4) Angstrom]. Complementary IR, H-1 NMR and UV measurements in the solution and solid states were carried out. Tautomerism and conformations of the title compound were also investigated by AM1 semi-empirical quantum mechanical calculations and the results are compared with the X-ray data.
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    Öğe
    Crystal structure, spectroscopic studies and conformational analyses of 5-chloro-6-nitro-2-cyclohexylmethylbenzoxazole
    (Elsevier Science Bv, 2002) Ünver, H.; Arpaci, O.T.; Zengin, D.M.; Durlu, T.N.
    5-Chloro-6-nitro-2-cyclohexylmethylbenzoxazole (1) (C14H15O3N2Cl) has been studied by using an elemental analysis, IR, 5-Chloro-6-nitro-2-cyclohexylmethylbenzoxazole (1) ( H-1 NMR, X-ray analysis and AMI semi-empirical quantum mechanical methods. It crystallizes in the monoclinic space group P2(1)/c with a = 8.6844(1), b = 5.7169(1), c = 28.8156(1) Angstrom, beta = 92.063(1)degrees, V= 1429.70(3) Angstrom(3), Z = 4, D-c 1.369 g cm(-3), mu(Mo K-alpha) = 0.276 mm(-1) and F(000) = 616. The structure was solved by direct methods and refined to R = 0.0542 for 953 reflections [I > 2sigma-(I)]. The title compound is not planar. Minimum energy conformations from AM1 were calculated as a function of theta(1)(O1-C7-C8-C9), theta(2)(N2-C7-C8-C9), theta3(C7-C8-C9-C10) and theta4(C7-C8-C9-C14) varied every 5degrees. The optimized geometry of the crystal structure corresponding to the non-planar conformation is the most stable conformation in all calculations. (C) 2002 Elsevier Science B.V. All rights reserved.
  • Küçük Resim
    Öğe
    Keto-enol tautomerism, conformations, and structure of 1-[N-(4-chlorophenyl)]aminomethylidene2(1H)naphthalenone
    (Springer/Plenum Publishers, 2001) Ünver, H.; Kabak, M.; Zengin, D.M.; Durlu, T.N.
    1-[N-(4-chlorophenyl)]aminomethylidene-2(1H)naphthalenone (C17H12NOCl) (1) was synthesized and the crystal structure was determined. Compound I crystallizes in the monoclinic space group P2(1)/n with a = 4.761(3) Angstrom, b = 20.347(1) Angstrom, c = 13.773(2) Angstrom, beta = 92.89(3)degrees, V = 1332.4(3) Angstrom(3), Z = 4, D-c = 1.404 g cm(-3), mu(Mo Kalpha) = 0.28 mm(-1), and R = 0.036 for 2680 reflections [I > 2sigma(I)]. Molecule I is not planar, and the dihedral angle between the naphthaldeyde plane A [Cl-C11, 01] and the 4-chloroaniline plane B [C12-C17, C11, N1] is 20.1(3)degrees. An intramolecular hydrogen bond occurs between the hydroxyl oxygen and imine nitrogen atoms [2.528(3) Angstrom]. IR, H-1 NMR, and UV measurements and AM1 semiempirical quantum mechanical calculations support the keto form found in the X-ray structure.