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101.
Ahmet Bulut brahim Uar Okan Zafer Yeilel Hasan budak Halis
lmez Orhan Büyükgüngr 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(10):m526-m528
The title mononuclear [Cu(sq)(phen)2]·3H2O complex [sq is squarate (C4O4) and phen is 1,10‐phenanthroline (C12H8N2)] has been synthesized and the structure consists of a neutral mononuclear [Cu(sq)(phen)2] unit and three solvate water molecules. The CuII ion has distorted square‐pyramidal coordination geometry, comprised of one carboxylate O atom from a monodentate squarate ligand and four N atoms from two chelating phen ligands. An extensive three‐dimensional network of OW—H⋯O/OW hydrogen bonds, face‐to‐face π–π interactions between the 1,10‐phenanthroline aromatic rings and a weak π–ring interaction are responsible for crystal stabilization. 相似文献
102.
Hasan Tanak 《International journal of quantum chemistry》2012,112(11):2392-2402
Density functional calculations of the structure, molecular electrostatic potential, and thermodynamic functions have been performed at B3LYP/6‐31G(d) level of theory for the title compound of 2‐[(2,4‐dimethylphenyl)iminomethyl]‐3,5‐dimethoxyphenol ( I ). To investigate the tautomeric stability, optimization calculations at B3LYP/6‐31G(d) level were performed for the enol and keto forms of I . Calculated results reveal that the enol form of I is more stable than its keto form. The predicted nonlinear optical properties of I are much greater than ones of urea. The changes of thermodynamic properties for the formation of the title compound with the temperature ranging from 200 to 500 K have been obtained using the statistical thermodynamic method. At 298.15 K, the change of Gibbs free energy for the formation reaction of I is 32.973 kJ/mol. The title compound can not be spontaneously produced from the isolated monomers at room temperature. The tautomeric equilibrium constant is computed as 0.868 at 298.15 K for enol‐imine?keto‐amine tautomerization of I . In addition, natural bond orbital analysis of I was performed using the B3LYP/6‐31G(d) method. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012 相似文献
103.
Viktor Kettmann Jan Lokaj Viktor Milata Jozef Salo Mohamed Mahmoud Mohamed Hasan 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(6):o365-o366
The title compound, C11H10N3+·Cl?·H2O, belongs to the N1‐methyl‐substituted imidazo[4,5‐f]quinoline family, in which the heterocyclic ring is protonated at the pyridine rather than at the imidazole N atom. The molecule as a whole is almost exactly planar. The molecular structure has been compared with that of the 2‐amino analogue described in the literature, and it was found that the extra amino group of the latter is involved in conjugation with the adjacent double bond, i.e. the conjugation does not extend over the entire heterocyclic system. The cation of the title compound forms a strong hydrogen bond with the Cl? anion and the anions are interconnected by the water solvent molecule. 相似文献
104.
Hasan budak Ahmet Bulut Naziye etin Canan Kazak 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(1):m1-m3
The crystal structure of the first acesulfame–metal complex, namely tetraaquabis[6‐methyl‐1,2,3‐oxathiazin‐4(3H)‐onato 2,2‐dioxide‐κN]cobalt(II), [Co(C4H4NO4S)2(H2O)4], is reported. The CoII ion resides on a twofold axis and is coordinated by four aqua ligands defining the basal plane and by two monodentate acesulfamate ligands, via their ring N atoms, in the axial positions. Two intra‐ and three intermolecular hydrogen‐bonding interactions stabilize the crystal structure and form an infinite three‐dimensional lattice. 相似文献
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108.
We have investigated the interaction of obliquely propagating ion acoustic solitary waves in a magnetoplasma with relativistically degenerate electrons. Using the quantum hydrodynamics model and by employing the extended Poincaré–Lighthill–Kuo technique, we have derived a set of Korteweg de Vries equations for two solitons. We have observed that the system under consideration allows the formation of only compressive solitons and their velocities remain in the sub-acoustic limit. Furthermore, phase shifts of solitons as a result of their interaction have been calculated. The phase shifts have been observed to be dependent on the obliqueness and the physical parameters of plasma. It has also been noticed that phase shifts remain negative for the whole range of parameters generally found in white dwarf stars. We have observed that the phase shifts enhance with the enhancement in number density, however, the converse happens when the magnetic field is enhanced. It has also been observed that the phase shift is slightly greater for the solitons that are less oblique as compared to their more oblique counterparts. Furthermore, we have estimated the spatial scales of interaction of solitons using the parameters found in white dwarf stars. 相似文献
109.
Rasheed Ahmad Khera Rasheed Ahmad Nguyen Thai Hung Alexander Villinger Peter Langer 《Tetrahedron》2010,66(9):1643-1652
Functionalized triarylmethanes are prepared in two steps by FeCl3-catalyzed benzylation of acetylacetone to give 3-(diarylmethyl)pentane-2,4-diones and subsequent formal [3+3] cyclization of the latter with 1,3-bis(trimethylsilyloxy)-1,3-dienes. 相似文献
110.
Rasheed AhmadKhera Rasheed Ahmad Ihsan Ullah Obaid‐Ur‐Rahman Abid Olumide Fatunsin Muhammad Sher Alexander Villinger Peter Langer 《Helvetica chimica acta》2010,93(9):1705-1715
2‐Aryl‐2,3‐dihydro‐4H‐pyran‐4‐ones were prepared in one step by cyclocondensation of 1,3‐diketone dianions with aldehydes. The use of HCl (10%) for the aqueous workup proved to be very important to avoid elimination reactions of the 5‐aryl‐5‐hydroxy 1,3‐diones formed as intermediates. The TiCl4‐mediated cyclization of a 2‐aryl‐2,3‐dihydro‐4H‐pyran‐4‐one with 1,3‐silyloxybuta‐1,3‐diene resulted in cleavage of the pyranone moiety and formation of a highly functionalized benzene derivative. 相似文献