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181.
Lucília?KatoEmail author Cecília?Maria?Alves?de?Oliveira Ivo?Vencato Carlito?Lauriucci 《Journal of chemical crystallography》2005,35(1):23-26
1,7-dihydroxyxanthone was isolated from Weddellina squamulosa Tul. (Podostemaceae) and the crystal structure has been determined (C13H8O4), Mr = 228.19, a = 4.902(1), b = 13.593(4), c = 14.740(2) Å, space group
P212121, Z = 4, and V = 982.2(4) Å3. The 1,7-dihydroxyxanthone molecule is planar with a strong intramolecular H-bond O–HsO [2.607(4) Å]. The molecular packing is done through hydrogen bonds O–HsO [2.786(4) Å], forming channels along the direction parallel to the a-axis. 相似文献
182.
Cullen T. Vogelson Christopher L. Edwards Andrew N. Kobylivker Star B. Chacko Cristin E. Moran Kathryn Dalton Shawn M. Stewart Brian C. Werner Simon G. Bott Andrew R. Barron 《Journal of chemical crystallography》1998,28(11):815-824
The molecular structures of Al(tfac)3 (1), Co(tfac)3 (2) (H-tfac = 1,1,1-trifluoroacetylacetone) and Cu(H2O)(fod)2 (3) (H-fod = 1,1,1,2,2,3,3-hepta-fluoro-7,7-dimethyloctane-4,6-dione) have been determined. The metal coordination spheres in compounds 1 and 2 are essentially the same as the respective M(acac)3 derivatives. Despite the isomorphous nature of the structures of compounds 1 and 2, the identity of the nearest intermolecular van der Waals contacts are altered by minor changes in the metal coordination sphere. The geometry about copper in compound 3 is close to that of an ideal square bipyramid with the -diketonate ligands occupying the basal plane. The water ligand in each molecule of compound 3 is hydrogen bonded to an oxygen of a -diketonate ligand on an adjacent molecule resulting in the formation of dimers, which form rods along the y-axis due to weak C–F···Cu interactions. Crystal data: (1) orthorhombic, Pca21, a = 14.949(3), b = 19.806(4), c = 13.624(3) Å, V = 4033(1) Å3, and Z = 8, and (2) orthorhombic, Pca21, a = 14.930(3), b = 19.620(4), c = 13.540(3) Å, V = 3966(1) Å3, and Z = 8,; (3) monoclinic, P21/c, a = 12.447(3), b = 10.486(2) c = 21.980(4) Å, = 102.65(3)°, V = 2799(1) Å3, and Z = 4. 相似文献
183.
Fábio S. Nunes Patricia de M. L. Murta Ivo Vencato Carlos J. da Cunha 《Journal of chemical crystallography》1997,27(12):721-725
The synthesis and crystal structure of the novel pentacoordinated complex [Cu(DOHPN)(IMI-DAZOLE)] (ClO4), (DOHPN=(3,3′-trimethylenedinitrilo bis 2-butanone oxime) are reported. The X-ray crystal structure (space groupP21/n, a=11.349(2) Å,b=14.241(3) Å,c= 12.635(3) Å; α=90°, β=100.21 (3)°, γ=90°) shows that the copper(II) ion occupies a distorted square-pyramidal geometry with the imidazole ligand occupying the axial position. The copper(II)-(N)imidazole distance is 2.125(3) Å and the copper(II)-tetraaza plane distance is 0.385/Å. The tetraaza ligand DOHPN adopts a “butterfly-like” geometry with a dihedral angle of 149.69°. The title complex is the first structurally characterized compound of the series [Cu(DOHPN)(axial ligand)]n+ where the axial ligand is a neutral N-heterocycle with known biological relevance. A comparison of the structural parameters with those observed when the axial ligand is H2O or NCS? (N-bonded) gives the following series with increasing metal-ligand interaction: H2O>IMIDAZOLE>NCS? (N-bonded). 相似文献
184.
Laura Mureşan Ruben Ronda Valera Ivo Frébort Ionel Catalin Popescu Elisabeth Csöregi Mihaela Nistor 《Mikrochimica acta》2008,163(3-4):219-225
A selective and sensitive method is presented for biogenic amines (BA) determination. The novelty consists in coupling a highly selective electrochemical biosensor to a weak acid cation-exchange column for online detection of amines. A bienzyme design, based on a recently isolated amine oxidase from grass pea and commercial horseradish peroxidase, was used for the biosensor construction. The enzymes were co-immobilized on the surface of a graphite electrode together with the electrochemical mediator (Os-redox polymer). The electrochemical detection was performed at a low applied potential (?50 mV vs. Ag/AgCl, KCl0.1 M), where biases from interferences are minimal. The separation and determination of six BA, with relevance in food analysis (tyramine, putrescine, cadaverine, histamine, agmatine and spermidine), were investigated. Irrespective of the BA nature, the amine oxidase-based biosensor showed a linear response up to 5 mM, and its sensitivity decreases in the following order: cadaverine, putrescine, spermidine, agmatine, histamine and tyramine. The approach was used to estimate the BA content in fish samples, after their extraction with methanesulfonic acid. 相似文献
185.
Valdés H Klusák V Pitonák M Exner O Starý I Hobza P Rulísek L 《Journal of computational chemistry》2008,29(6):861-870
Correlated ab initio calculations on large systems, such as the popular MP2 (or RI-MP2) method, suffer from the intramolecular basis set superposition error (BSSE). This error is typically manifested in molecules with folded structures, characterized by intramolecular dispersion interactions. It can dramatically affect the energy differences between various conformers as well as intramolecular stabilities, and it can even impair the accuracy of the predictions of the equilibrium molecular structures. In this study, we will present two extreme cases of intramolecular BSSE, the internal stability of [n]helicene molecules and the relative energies of various conformers of phenylalanyl-glycyl-phenylalanine tripeptide (Phe-Gly-Phe), and compare the calculated data with benchmark values (experimental or high-level theoretical data). As a practical and cheap solution to the accurate treatment of the systems with large anticipated value of intramolecular BSSE, the recently developed density functional method augmented with an empirical dispersion term (DFT-D) is proposed and shown to provide very good results in both of the above described representative cases. 相似文献
186.
187.
Kütt A Movchun V Rodima T Dansauer T Rusanov EB Leito I Kaljurand I Koppel J Pihl V Koppel I Ovsjannikov G Toom L Mishima M Medebielle M Lork E Röschenthaler GV Koppel IA Kolomeitsev AA 《The Journal of organic chemistry》2008,73(7):2607-2620
A general route to functionalized pentakis(trifluoromethyl)phenyl (C6(CF3)5) derivatives, promising building blocks for designing novel stable carbenes, radical species, superacids, weakly coordinating anions and other practically and theoretically useful species, is presented. This pertrifluoromethylation route proceeds via conveniently pregenerated (trifluoromethyl)copper (CF3Cu) species in DMF, stabilized by addition of 1,3-dimethyl-2-imidazolidinone (DMI). These species react with hexaiodobenzene at ambient temperature to give the potassium pentakis(trifluoromethyl)phenoxide along with hexakis(trifluoromethyl)benzene and pentakis(trifluoromethyl)benzene in a combined yield of 80%. A possible reaction pathway explaining the formation of pentakis(trifluoromethyl)phenoxide is proposed. Pentakis(trifluoromethyl)phenol gives rise to easily functionalized pentakis(trifluoromethyl)chlorobenzene and pentakis(trifluoromethyl)aniline. Pertrifluoromethylation of pentaiodochlorobenzene and pentaiodotoluene allows straightforward access to pentakis(trifluoromethyl)chlorobenzene and pentakis(trifluoromethyl)toluene, respectively. XRD structures of several C6(CF3)5 derivatives were determined and compared with the calculated structures. Due to the steric crowding the aromatic rings in all C6(CF3)5 derivatives are significantly distorted. The gas-phase acidities (Delta Gacid) and pKa values in different solvents (acetonitrile (AN), DMSO, water) for the title compounds and a number of related compounds have been measured. The origin of the acidifying effect of the C6(CF3)5 group has been explored using the isodesmic reactions approach. 相似文献
188.
André Gustavo de A. Fernandes Pedro Ivo da S. Maia Elizeu J. de Souza Sebastião S. Lemos Alzir A. Batista Ulrich Abram Javier Ellena Eduardo E. Castellano Victor M. Deflon 《Polyhedron》2008
Novel rhenium complexes containing the maltolate (mal) or kojate (koj) anions as chelating ligands have been synthesized: [ReOCl(mal)2] (1), [ReOCl2(mal)(PPh3)] (2), [ReOBr2(mal)(PPh3)] (3), [ReOCl2(koj)(PPh3)] (4) and [ReOBr2(koj)(PPh3)] (5). The products have been characterized by FTIR, 1H, 13C, and 31P NMR spectroscopies and elemental analysis. The crystal and molecular structures of all complexes were determined. Complex 1 crystallizes monoclinic, space group C2/c, Z = 8. It contains two O,O′-bidentate maltolate ligands and one chloro ligand at the (ReO)3+ unit, so that a distorted octahedral geometry is adopted by the six-coordinated rhenium(V) center. The chloro ligand occupies a cis position to the oxo ligand. Complexes 2 and 3 are isostructural and crystallize orthorhombic, space group Pbca and Z = 8. The isostructural complexes 4 and 5 crystallize monoclinic, space group P21/n and Z = 4. In complexes 2–5, the (ReO)3+ unit is coordinated by a monoanionic O,O-bidentate unit of the maltolate (2 and 3) or kojate (4 and 5) ligand, one triphenylphosphine and two halogeno ligands (Cl in 2 and 4; Br in 3 and 5), with the rhenium(V) center in a distorted octahedral environment. The halide ligands are in cis positions to each other. 相似文献
189.
Xianfeng Li Pieter Vandezande Ivo F.J. Vankelecom 《Journal of membrane science》2008,320(1-2):143-150
New solvent resistant nanofiltration (SRNF) membranes with polypyrrole (PPy) modified toplayer were prepared on different types support by in situ pyrrole polymerization. The morphology of the membranes was studied by SEM. The PPy modified membranes were applied in the filtration of organic solvents. All the PPy modified membranes showed a very high retention of the negatively charged RB in different solvent systems, comparable to those of the MPF-50 and STARMEM 122 commercial membranes, but at much higher flux. The extended filtration experiment in strong aprotic DMF of PPy modified membranes showed a clearly stable permeability and retention over 30 h. In addition, the PPy modified membranes showed a much higher flux in THF systems than for earlier reported crosslinked poly(imide) membranes. 相似文献
190.
Kristina Starčević Marijana Hranjec Dejana Carić Grace Karminski-Zamola 《Monatshefte für Chemie / Chemical Monthly》2008,139(8):975-983
A series of novel substituted derivatives related to furyl-phenyl-acrylates and naphthofurans, was synthesized and characterized
by UV/Vis and fluorescence spectroscopy. Acyclic compounds can undergo photochemical dehydrocyclization by visible light irradiation
in order to obtain their cyclic derivatives. The interactions of the prepared compounds with calf thymus DNA was investigated by means of electronic absorption and fluorescence spectra. It is intriguing that addition of ct-DNA induced a fluorescence increase of acyclic derivatives, exactly the opposite of the strong fluorescence quenching observed
for cyclic derivatives 10 and 12. Compound 11 showed decreasing fluorescence intensity for lower concentrations of ct-DNA, while increasing of fluorescence is observed for high excess of added ct-DNA.
Correspondence: Grace Karminski-Zamola, Department of Organic Chemistry, Faculty of Chemical Engineering and Technology, University
of Zagreb, Marulićev trg 20, HR-10000 Zagreb, Croatia. 相似文献