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(E)-1-[4-(2-hydroxy-5-methoxybenzylideneamino)-phenyl]ethanone and (E)-1-[4-(2-hydroxy-4-methoxybenzylideneamino) phenyl]ethanone:X-ray and DFT-calculated structures

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Chinese Journal of Structural Chemistry 2011年第1期30卷 111-119页

作者： SAHN Onur BYkgNGR Orhan ALBAYRAK igdem ODABASOGLU Mustafa Department of Physics Faculty of Arts and SciencesOndokuz Mayls University Department of Science Education Sinop University Chemistry Programme Pamukkale University 20159 Denizli

The isomeric structures of（E）-1-[4-（2-hydroxy-5-methoxybenzylideneamino）-phenyl] ethanone（I） and（E）-1-[4-（2-hydroxy-4-methoxybenzylideneamino） phenyl]ethanone（Ⅱ） ,both C16H15NO3,have been determined using X-ray diffraction techniques and characterized by IR,and their molecular structures have also been optimized at the B3LYP/6-31G（d,p） level using density functional theory（DFT） . The energetic behaviors of the title compounds in solvent media have been examined using B3LYP method with the 6-31G（d,p） basis set by applying the polarizable continuum model（PCM） . The total energies of the title compounds decrease with the increasing polarity of the solvent. In addition,DFT calculations of the title compounds＇ molecular electrostatic potentials（MEP） were performed at the B3LYP/6-31G（d,p） level of theory. X-ray study shows that the title compounds both have strong intramolecular O-H…N hydrogen bonds. The molecules of Ⅰ are linked into a one-dimensional framework structure by C-H…π interactions,while in Ⅱ,intermolecular π···π interactions result in the formation of infinite chains running along the [010].

关键词： crystal structure Schiff base DFT molecular electrostatic potential

4-Amino-3-(p-chlorophenyl)-5-(p-methoxybenzyl)-4H-1,2,4-triazole:X-ray and DFT-calculated Structures

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Chinese Journal of Structural Chemistry 2011年第5期30卷 731-737页

作者： SAHIN Onur KANTAR Cihan BEKIRCAN Olcay SASMAZ Selami BüYükgüNGR Orhan Department of Physics Faculty of Arts and SciencesOndokuz Mayls University Department of Chemistry Rize University Karadeniz Teknik University

The title compound, 4-amino-3-（p-chlorophenyl）-5-（p-methoxybenzyl）-4H-1,2,4- triazole I , C16H15ClN4O）, has been determined using X-ray diffraction techniques and the molecular structure has also been optimized at the B3LYP/6-31 G（d, p） level using density functional theory （DFT）. The triazole ring exhibits dihedral angles of 41.61（15）o and 80.73（11）o with the phenyl rings. The molecules are linked principally by N–H…N hydrogen bonds involving the amino NH2 group and a triazole N atom, forming C（5） chains which are further linked to give a two-dimensional network of molecules. The N–H…N hydrogen bonding is supported by C–H…N hydrogen bond and C–H…π interaction. Intermolecular N–H…N and C–H…N hydrogen bonds produce R22（9）, R44（10） and R44（20） rings.

关键词： crystal structure chlorophenyl triazole hydrogen bonds

Synthesis and Crystal Structure of Trans-bis(acesulfamato-O)tetraaquazinc(Ⅱ)

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Chinese Journal of Structural Chemistry 2010年第7期29卷 1047-1050页

作者： SAHIN Onur ICBUDAK Hasan B(U|¨)Y(U|¨)kg(U|¨)NG(O|¨)R Orhan Department of Physics Faculty of Arts and SciencesOndokuz Mayis UniversitySamsunTurkey Department of Chemistry Faculty of Arts and SciencesOndokuz Mayis UniversitySamsunTurkey

The title compound, trans-bis（acesulfamato-O）tetraaquazinc（Ⅱ）（I, C8H16N2O12S2Zn）, crystallizes in the triclinic system, space group P1 with a = 5.1638（5）, b = 8.5338（9）, c = 9.9583（9）A, α = 74.325（8）, β = 81.112（7）, γ = 75.800（8）°, V= 407.77（7） A3, Z = 1, F（000） = 236, Rint = 0.085, T= 296 K, the final R = 0.029 and wR = 0.078 for 1832 observed reflections with I〉 2σ（0. The ZnⅡcentre resides on a centre of symmetry and has a distorted octahedral geometry. The basal plane is defined by two carbonyl O atoms of two monodentate trans-oriented acesulfamato ligands and two trans-aqua ligands. The axial positions in the octahedron are occupied by two trans-aqua ligands. Intermolecular O-H…O hydrogen bonds produce R22（8） and R22（16） rings, which lead to two- dimensional polymeric chains.

关键词： crystal structure zinc(Ⅱ) octahedral complex hydrogen bonds

Synthesis,Crystal Structure and Conformational Analysis of (E)-5-Methoxy-2-((4-methoxyphenylimino)methyl)phenol

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Chinese Journal of Structural Chemistry 2010年第3期29卷 359-364页

作者： ■AHN Onura BYkgNGR Orhana ALBAYRAK i■demb ODABA■O■LU Mustafac Department of Physics Faculty of Arts and SciencesOndokuz Mayis University Department of Science Education Sinop University Chemistry Programme Pamukkale University

The title compound,（E）-5-methoxy-2-（（4-methoxyphenylimino）methyl）phenol（C15H15NO3）,crystallizes in monoclinic,space group P21/c with a=9.4361（6）,b=10.6212（5）,c=12.9338（9）,β=93.064（5）o,V=1294.41（14）3,Z=4,Dc=1.320 g/cm3,F（000）=544,Rint=0.116,T=296 K,μ=0.09 mm-1,the final R=0.051 and wR=0.148 for 1836 observed reflections with I2σ（I）.An extensive two-dimensional network of C–H…O hydrogen bonds and π-ring interactions are responsible for the crystal *** hydrogen bonds and C–H…π interactions produce R22（14）,R44（30） and R44（31） *** addition to the molecular geometry from X-ray experiment,the molecular geometry of the title compound in the ground state has been calculated using the semi-empirical（AM1 and PM3） and density functional theory method（DFT）（B3LYP） with 6-31G（d） basis *** determine the conformational flexibility,molecular energy profile of the title compound was obtained by semi-empirical（PM3 and AM1） and DFT/B3LYP calculations with respect to the selected degree of torsional freedom,which varied from –180° to ＋180° in a step of 10°.

关键词： crystal structure Schiff base PM3 AM1 DFT conformational analysis

Synthesis, Crystal and Molecular Structure and Biological Activity of Dimethyl Trans-3-(2-bromophenyl)-2-methylisoxazolidine-4,5-dicarboxylate

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Chinese Journal of Structural Chemistry 2012年第9期31卷 1251-1262页

作者： YÜKSEKTEPE Çigdem ÖZKAN Hamdi YAVUZ Serkan YANMAZ Volkan DISLI Ali BÜYÜkgÜNGÖR Orhan Department of Physics Faculty of ScienceCankiri Karatekin University Department of Chemistry Faculty of ScienceCankiri Karatekin University Department of Chemistry Faculty of Arts and SciencesGazi University Department of Physics Faculty of Arts and SciencesOndokuz Mayis University

The compound of dimethyl trans-3-（2-bromophenyl）-2-methylisoxazolidine-4,5-dicarboxylate has been synthesized and characterized by IR, 1H-NMR, 13C-NMR, 2D-NMR （COSY, NOESY, HMQC, HMBC） and UV-vis. spectroscopy techniques and single-crystal X-ray diffraction （XRD）. The biological activities of the title compound have been investigated in detail. The new compound crystallizes in monoclinic, space group C2/c with a = 26.9263（10）, b = 7.0970（2）, c = 19.8554（7）？, and β = 126.630（2）. In addition to the single crystal structure, the molecular geometry, vibrational frequencies, chemical shifts, molecular electrostatic potential and frontier molecular orbital analysis of the title compound in the ground state have been calculated by Density Functional Theory （DFT） method.

关键词： ab initio calculations isoxazolidine spectroscopy X-ray structure determination

Molecular identification of the potentially forensically relevant cluster flies Pollenia rudis (Fabricius) and Pollenia vagabunda (Meigen) (Diptera: Polleniidae) — non-recorded species in Algeria

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Forensic Sciences Research 2022年第1期7卷 69-77页

作者： Meriem Taleb Ghania Tail Halide Nihal Açıkgöz Department of Population and Organism Biology University of Blida 1BlidaAlgeria Department of Forensic Biology Ankara UniversityMamakAnkaraTurkey

Cluster flies are represented by the genus Pollenia Robineau-Desvoidy,1830 of the family Polleniidae Brauer and Bergenstamm,*** larvae are known to be internal parasites or predators of ***,we report for the first time the occurrence of the cluster flies Pollenia rudis Fabricius,1794 and Pollenia vagabunda(Meigen,1826)(Diptera:Polleniidae)on carcasses in Algeria and identify them through DNA barcoding.A region of the mitochondrial cytochrome c oxidase I gene(COI)was amplified and *** distances were determined.A phylogenetic tree was constructed with the maximum parsimony method using 10000 bootstrap replicates.A total number of 157 adults of *** were collected together with 325 adults of Pollenia *** occurrence of Pollenia on animal carcasses does not seem to be correlated with a particular stage of *** the sequences were correctly identified using the BLASTn tool from the GenBank database and the BOLD identification ***-and interspecific sequence divergence values were less than 1%and greater than 3%,*** barcodes obtained from this study were robust enough to identify and distinguish unambiguously between *** and *** the tree-based analysis,the cluster flies were all assigned to their respective species separately from each other confirming the morphological *** results provide DNA barcodes that contribute to the growth of reference databases and allow fast and accurate identification.

关键词： Forensic sciences forensic entomology Pollenia cytochrome c oxidase I DNA barcoding North Africa

Antidiarrhoeal activity of leaf methanolic extract of Rauwolfia serpentina

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Asian Pacific Journal of Tropical Biomedicine 2012年第6期2卷 430-432页

作者： Ezeigbo II Ezeja MI Madubuike kg Ifenkwe DC Ukweni IA Udeh NE Akomas SC Department of Veterinary Physiology Biochemistry and Pharmacology College of Veterinary Medicine Michael Okpara University of Agriculture

Objective:To evaluate the antidiarrhoeal property of methanol extract of the leaves of Rauwolfia serpentina(R. serpentina) in experimental diarrhoea induced by castor oil in ***:Doses of 100, 200 and 400 mg/kgR. serpentinaleaf methanol extracts were administered to castor oil induced diarrhoea mice to determine its antidiarrhoeal ***:All doses of the extract and the reference drug atropine sulphate(3 mg/kg, i.p.) produced a dose-dependent reduction in intestinal weight and fluid volume. The extracts also significantly reduced the intestinal transit in charcoal meal test when compared to diphenoxylate Hcl(5 mg/kg, p.o.).Conclusions:The results show that the extract of R. serpentin a leaves has a significant antidiarrhoeal activity and supports its traditional uses in herbal medicine.

关键词： Rauwolfia serpentina Castor oil Antidiarrhoeal activity Intestinal transit