- Growth, single crystal investigation, hirshfeld surface analysis, DFT studies, molecular docking, physico-chemical characterization and, in vitro, antioxidant activity of a novel hybrid complex
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Interaction of the diphosphoric acid (H4P2O7) and organic ligand (3.4-dimethylaniline) with transition metal ions, cobalt (II) chloride leads to the formation of novel stable Co(II)-diphosphate cluster with empirical formula (C8H12N)2[Co(H2P2O7)2(H2O)2].2H2O. The structure of the synthesized material was confirmed by single crystal XRD at 120 ?K. The crystal was plate and crystallized in the triclinic P 1ˉ space group with a ?= ?7.5340(4) ?, b ?= ?7.5445(4) ?, c ?= ?13.6896(8) ?, α ?= ?84.215(5)°, β ?= ?76.038(5)°, γ ?= ?74.284(5)°, V ?= ?726.38(7) ?3 and Z ?= ?1. Full-matrix least-squares refinement converged at R ?= ?0.035 and Rw ?= ?0.088 for 3636 independent observed reflections. Indeed, the purity phase was confirmed by the powder X-ray diffraction. A detailed analysis of the intermolecular close interactions and their percentage contribution has been performed based on the Hirshfeld surfaces and their associated two-dimensional fingerprint plots. In this context, spectroscopic studies were performed to distinguish the different chemical functional groups and their environments in this molecule. To determine the optical properties, the UV–Visible and luminescence behavior were investigated. The magnetic properties have been investigated in the temperature range 2–300 k. The geometry of the hybrid complex was optimized in the gas phase, using density functional theory (B3LYP) with the 6-31+G (d,p) basis sets, it is found that the calculated and the experimental results were in good consistency. Furthermore, the synthesized product was screened for its antioxidant activities. Molecular docking study was additionally carried.
- Anouar, El Hassane,El Bakri, Youness,Gómez García, Carlos J.,Oueslati, Yathreb,Smirani, Wajda,Valkonen, Arto
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- Synthesis of hexaphosphate by hydrolysis of cyclo-hexaphosphate
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Sodium and ammonium hexaphosphates were prepared by hydrolyzing cyclo-hexaphosphate in a 10M sodium hydroxide solution at -7°C for 20h. Sodium hexaphosphate was amorphous and unstable at room temperature. Ammonium hexaphosphate was crystalline and stable at room temperature.
- Watanabe, Makoto,Asai, Naoki,Sakurai, Makoto
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- Ueber die Reaktion von Harnstoff mit Ammoniumhydrogenamidophosphat unter dem Atmosphaerendruck
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Die Reaktion von Harnstoff mit Ammoniumhydrogenamidophosphat (NH4HPO3NH2) im Schmelzzustand unter dem Atmosphaerendruck ergibt, dass die Bildung des Guanidinumions (GH+) zusammen mit dem Phosphation bei ca. 160
- Shimasaki, Choichiro,Hara, Mitsunari
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- Production of potentially prebiotic condensed phosphates by phosphorus redox chemistry
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Bringing phosphorus to life: The prebiotic origin of key biomolecules such as RNA and ATP is contingent on a source of condensed phosphates, such as pyrophosphate and triphosphate. Condensed phosphates can be produced at high yields from the oxidation of H-phosphonate or H-phosphinate. Reactive phosphates were likely abundant on the early earth's surface, setting the stage for prebiotic chemistry that led to the evolution of life. (Figure Presented).
- Pasek, Matthew A.,Kee, Terence P.,Bryant, David E.,Pavlov, Alexander A.,Lunine, Jonathan I.
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- Mechanistic evaluation of a nucleoside tetraphosphate with a thymidylyltransferase
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Pyrimidine polyphosphates were first detected in cells 5 decades ago; however, their biological significance remains only partially resolved. Such nucleoside polyphosphates are believed to be produced nonspecifically by promiscuous enzymes. Herein, synthetically prepared deoxythymidine 5′-tetraphosphate (p4dT) was evaluated with a thymidylyltransferase, Cps2L. We have identified p4dT as a substrate for Cps2L and evaluated the reaction pathway by analysis of products using high-performance liquid chromatography, liquid chromatography and tandem mass spectrometry, and 31P nuclear magnetic resonance spectroscopy. Product analysis confirmed production of dTDP-Glc and triphosphate (P3) and showed no trace of dTTP-Glc and PPi, which could arise from alternative pathways for the reaction mechanism.
- Forget, Stephanie M.,Smithen, Deborah A.,Jee, Alison,Jakeman, David L.
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- A thermoanalytical study of synthetic carbonate-containing apatites
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Two series of carbonate-apatites, Ca10(PO4)6-x(CO3)x(F,OH)2, were synthesized by precipitating them from aqueous solutions followed by ripening at the precipitation temperature (20 or 80°C). Initial solutions contained Ca(2+), Mg(2+), NH4(1+), PO4(3-), F(1-), CO3(2-) and NO3(1-) ions; in the second series Na(1+) was added. The samples had low crystallinity but, nevertheless, showed the apatite structure as judged from XRDand IR. Thermal degradation was followed by simultaneous TG/DTA and TG/ EGA (evolved gas analysis) methods and by ex situ studies. The NH4(1+) containing samples (A, 20°C and B, 80°C) and two Na(1+)-containing samples (C and D, both at 80°C) were subjected to a detailed study. On the basis of EGA studies of sample A by FTIR, the first two exothermic peaks at 250-300°C could be assigned to the release of H2O and H2O + NH3, respectively: the remaining three at 350-710°C were due to CO2 evolution and changes in the apatite structure. For samples synthesized at 80°C, the DTA peaks were smaller than for sample A. The EGA peak due to NH3 was missing for Na(1+)-containing samples (C and D). For all samples, the residue at 1000°C had the hydroxy-fluorapatite structure. The TA and XRD data indicate that the crystal structure of the precipitated apatites is relatively labile. After the release of volatiles, however, thermally induced rearrangements take place leading to a more stable and crystalline phase.
- Tonsuaadu, K.,Peld, M.,Leskelae, T.,Mannonen, R.,Niinistoe, L.,Veiderma, M.
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- Synthesis of double ammonium’calcium pyrophosphate monohydrate Ca(NH4)2P2O7?H2O as the p recursor of biocompatible phases of calcium phosphate ceramics
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Double calcium’ammonium pyrophosphate monohydrate Ca(NH4)2P2O7?H2O was synthesized as a result of the interaction of calcium carbonate, an aqueous solution containing pyrophosphoric and lactic acids, and ammonia. The synthesized powder turned black after the thermal treatment in a range of 500—700 °C due to amorphous carbon, which is a product of the destruction of the organic nature components present in the prepared powder. After the thermal treatment at 500 °C, the powder is amorphous to X-rays. The phase composition of the powder after the thermal treatment at 600 °C is presented by β-calcium polyphosphate β-Са(PO3)2, while β-calcium polyphosphate β-Ca(PO3)2 and tromelite Ca4P6О19 are observed after the thermal treatment at 700 °C. The calcium phosphate powder colored due to presence of amorphous carbon can be used as a photocured suspension component that increases the resolution in stereolithographic printing of pre-ceramic semifinished products with a specified geometry of the pore space of calcium phosphate ceramic matrices. The synthesized powder of double calcium’ammonium pyrophosphate monohydrate Ca(NH4)2P2O7?H2O can be applied as a precursor of biocompatible phases for the fabrication of calcium phosphate ceramics used in medicine for the treatment of bone tissue defects.
- Filippov, Ya. Yu.,Gavlina, O. T.,Kiselev, A. S.,Safronova, T. V.,Shatalova, T. B.
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- Structure of (C3H5NH3)2H2P 2O7H2O
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The bis(cyclopropylammonium)dihydrogenodiphosphate monohydrate is a new diphosphate associated with the organic molecule C3H5NH2. We report the chemical preparation and the crystal structure of this organic cation diphosphate. (C3H5NH3)2H2P 2O7H2O is orthorhombic (S.G. : P212121), with Z = 4 and the following unit-cell parameters : a = 4.828(1) A, b = 11.011(1) A, c = 25.645(2) A. The P2O7 groups and H2O water molecules form a succession of bidimensional layers perpendicular to the c axis. The organic cations ensure the three-dimensional cohesion by NH - O hydrogen bonds. Elsevier,.
- Soumhi,Saadoune,Driss,Jouini
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- Reaction Mechanism of Iodine-Catalyzed Michael Additions
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Molecular iodine, an easy to handle solid, has been successfully employed as a catalyst in different organic transformations for more than 100 years. Despite being active even in very small amounts, the origin of this remarkable catalytic effect is still unknown. Both a halogen bond mechanism as well as hidden Br?nsted acid catalysis are frequently discussed as possible explanations. Our kinetic analyses reveal a reaction order of 1 in iodine, indicating that higher iodine species are not involved in the rate-limiting transition state. Our experimental investigations rule out hidden Br?nsted acid catalysis by partial decomposition of I2 to HI and suggest a halogen bond activation instead. Finally, molecular iodine turned out to be a similar if not superior catalyst for Michael additions compared with typical Lewis acids.
- Von Der Heiden, Daniel,Bozkus, Seyma,Klussmann, Martin,Breugst, Martin
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supporting information
p. 4037 - 4043
(2017/04/28)
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- The effect of bisphosphonate acidity on the activity of a thymidylyltransferase
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Thymidylyltransferases (thymidine diphospho pyrophosphorylases) are nucleotidylyltransferases that play key roles in the biosynthesis of carbohydrate components within bacterial cell walls and in the biosynthesis of glycosylated natural products. They catalyze the formation of sugar nucleotides concomitant with the release of pyrophosphate. Protein engineering of thymidylyltransferases has been an approach for the production of a variety of non-physiological sugar nucleotides. In this work, we have explored chemical approaches towards modifying the activity of the thymidylyltransferase (Cps2L) cloned from S. pneumoniae, through the use of chemically synthesized 'activated' nucleoside triphosphates with enhanced leaving groups, or by switching the metal ion co-factor specificity. Within a series of phosphonate-containing nucleoside triphosphate analogues, thymidylyltransferase activity is enhanced based on the acidity of the leaving group and a Br?nsted-type analysis indicated that leaving group departure is rate limiting. We have also determined IC50 values for a series of bisphosphonates as inhibitors of thymidylyltransferases. No correlation between the acidity of the inhibitors (pKa) and the magnitude of enzyme inhibition was found. The Royal Society of Chemistry.
- Beaton, Stephen A.,Jiang, Patricia M.,Melong, Jonathan C.,Loranger, Matthew W.,Mohamady, Samy,Veinot, Thomas I.,Jakeman, David L.
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supporting information
p. 5473 - 5480
(2013/09/02)
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- 2-methyl-3-butenyl-1-pyrophosphoric acid salts and agents for treating lymphocytes
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A pharmaceutically acceptable salt of 2-methyl-3-butenyl-1-pyrophosphoric acid; an agent for treating lymphocytes which comprises at least one of 2-methyl-3-butenyl-1-pyrophosphoric acid, a pharmaceutically acceptable salt thereof, and a hydrate thereof; Vγ2Vδ2 type T cells treated by the same; and a medicine containing the same specifically stimulate and proliferate the human Vγ2Vδ2 type T cells, and also induce and enhance an antitumor activity thereof.
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- DRUG DISCHARGE PUMP INHIBITORS
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A medicament for preventive and/or therapeutic treatment of a microbial infection having an activity of eliminating resistance of a microorganism with acquired resistance to an antimicrobial agent, which comprises as an active ingredient a compound represented by the following general formula (I), a physiologically acceptable salt thereof, or a hydrate thereof: wherein R1 and R2 independently represent hydrogen atom, a halogen atom, carboxyl group and the like; J1 represents a 5- or 6-membered heteroaromatic ring; W1 represents -CH=CH-, -C≡C-, -CH2CH2- and the like; A1 represents phenylene group, pyridinediyl group, furandiyl group and the like; G1 represents oxygen atom, carbonyl group, ethynyl group and the like; p represents an integer of from 0 to 3; G2 represents phenylene group, furandiyl group, tetrahydrofurandiyl group and the like; G3 represents -CH2- or single bond; m and n represent an integer of 0 or 1; and Q1 represents an acidic group.
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- Temperature-Dependent Anioinic Composition of the H3PO4-CO(NH2)2-H2O System: Effect of Inorganic Salts
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The effect of temperature and additives (zinc(II) and tin(II) salts, Na4P2O7, Na5P3O10) on the anionic composition of the H3PO4-CO(NH2)2-H2O system was studied by paper chromatography. The anionic composition is found to be governed by the kinetic competition between hydrolysis and condensation. The addition of Na4P2O7 or Na5P3O10 ensures high di- and triphosphate contents of the solutions. Tin(II) and zinc(II) catalyze the hydrolysis of polyphosphates and increase the fraction of short-chain species.
- Samuskevich,Petrovskaya,Luneva
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p. 293 - 296
(2008/10/08)
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- Outer-sphere redox reactions of [CoIII(NH3)5(HxPyO z)](m-3)- complexes. A temperature- and pressure-dependence kinetic study on the influence of the phosphorus oxoanions
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Outer-sphere redox reactions between [CoIII(NH3)5(HxPyO z)](m-3)- (HxPyOzm- = H2PO2-, H2PO3-, HPO32-, HP2O73-, P2O74-, γ-H2P3O103-, -HP3O104-, -P3O105-, β-H3P3O102-, -H2P3O103-, -HP3O104- or -P3O105-) and [Fe(CN)6]4- have been studied as a function of pH, HxPyOzm- oxoanion, temperature and pressure. The effect of the oxidation state, size, geometry and extent of protonation of the HxPyOzm- oxoanions on the precursor-complex formation constant, electron-transfer rate constant, and thermal and pressure activation parameters has been investigated. The values obtained indicate that all the precursor-complex formation equilibrium constants, KOS, are the same except for the non-linear β-H3P3O102-, -H2P3O103-, -HP3O104- and -P3O105- oxoanions, where the values are consistently larger, indicating that hydrogen bonding plays a very important role. The electron-transfer rate constant for a series of [Co(NH3)5(HxPyOz)] (m-3)-, with linear oxoanions, increases on decreasing the negative charge on the complex {k308 = 0.73 × 10-3 and (8.5-11) × 10-3 s-1 for the γ-[Co(NH3)5(P3O10)] 2- and γ-[Co(NH3)5(H2P3O 10)], respectively}. For the non-linear β-P3O105- oxoanions a threshold is observed when the external oxo groups are protonated {k308 = 20 × 10-3 for β-[Co(NH3)5(H3P3O 10)]+ species and 0.84 × 10-3 s-1 for β-[Co(NH3)5(H2P3O 10)], -[Co(NH3)5(HP3O10)]- or -[Co(NH3)5(P3O10)]2-}. The ΔH? values are within the range expected, while those of ΔS? and ΔV? vary considerably with the extent of protonation of the phosphorus oxoanionic ligands, being 13 J K-1 mol-1 and +36 cm3 mol-1 and 69 J K-1 mol-1 and +13 cm3 mol-1, respectively for the [Co(NH3)5(HP2O7)]-[Co(NH 3)5(P2O7)]- couple. The ΔV? values depend strongly on the oxo group distribution of the oxophosphorus ligand {+ 13 and + 32 cm3 mol-1 for β- and γ-[Co(NH3)5(P3O10)] 2-, respectively}. Hydrogen bonding and solvent reorganization play a key role in the interpretation of the activation parameters.
- Martinez, Manuel,Pitarque, Mari-Angel,Van Eldik, Rudi
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p. 2665 - 2671
(2007/10/03)
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- Oxidative Conversion of Diphosphonate to Diphosphate and Isohypophosphate by Hydrogen Peroxide
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Diphosphonate (oxidation number of phosphorus +3) could be oxidized by hydrogen peroxide without P-O-P bond cleavage.The formation of dimeric compounds; diphosphate (oxidation number +5) and isohypophosphate (oxidation numbers +3 and +5), was characterize
- Yoza, Norimasa,Tokushige, Noriko,Nakazato, Tetsuya,Takehara, Ko,Ide, Yasushi,Baba, Yoshinobu
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p. 1487 - 1490
(2007/10/02)
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- Process for producing maleic anhydride
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Maleic anhydride is produced by the oxidation of a nonaromatic hydrocarbon having at least four carbon atoms in a straight chain with molecular oxygen or a molecular oxygen-containing gas in the vapor phase in the presence of a phosphorus-vanadium mixed oxide catalyst. Such catalysts are prepared by contacting a tetravalent vanadium compound, dissolved in an aqueous, non-oxidizing acid medium, with crystalline diphosphoric acid to form a phosphorus-vanadium mixed oxide catalyst precursor. The resulting catalyst precursor-containing solution is subjected to a series of concentration/dilution cycles to induce crystallization of the catalyst precursor. The crystals are collected, dried, formed into desired structures, and calcined at temperatures from about 300° C. to about 600° C.
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- Process for preparing phosphorus-vanadium mixed oxide catalysts
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Phosphorus-vanadium mixed oxide catalysts are prepared by contacting a tetravalent vanadium compound, dissolved in an aqueous, non-oxidizing acid medium, with crystalline diphosphoric acid to form a phosphorus-vanadium mixed oxide catalyst precursor. The resulting catalyst precursor-containing solution is subjected to a series of concentration/dilution cycles to induce crystallization of the catalyst precursor. The crystals are collected, dried, formed into desired structures, and calcined at temperatures from about 300° C. to about 600° C.
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- NUCLEAR MAGNETIC RESONANCE, CRYSTALLOGRAPHIC, AND HYDROLYTIC STUDIES OF THE beta - AND gamma -COORDINATION ISOMERS OF PENTAAMMINE(DIHYDROGEN TRIPHOSPHATO)COBALT(III) MONOHYDRATE.
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The linkage isomers beta -(dihydrogen triphosphato)pentaamminecobalt(III) and gamma -(dihydrogen triphosphato)pentaamminecobalt(III), left bracket Co(NH//3)//5H//2P//3O//1//0 multiplied by (times) H//2O right bracket , have been synthesized and characteri
- Haromy,Gilletti,Cornelius,Sundaralingam
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p. 2812 - 2818
(2007/10/02)
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- Hydrolysis of bidentate triphosphate coordinated to tetraamminecobalt(III)
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The rate of hydrolysis of bidentate triphosphate in Co(NH3)4HnP3O10 has been studied by phosphomolybdate analysis and by phosporus-31 NMR and has been found to proceed at two-thirds the rate of that f
- Cornelius, Richard D.
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p. 1286 - 1290
(2008/10/08)
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- The preparation and properties of the twelve-membered ring hexametaphosphate anion
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A true hexametaphosphate anion was prepared and some of its physical properties were measured. The hydrolysis rates for the ring opening to sodium hexapolyphosphate were determined at 30 and 60° at pH values of 4, 7, and 11. X-Ray powder patterns were obtained for the following salts: Na6P6O18, Na6P6O18·6H2O, Li6P6O18, and Li6P6O18·6H2O.
- Griffith,Buxton
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p. 549 - 551
(2008/10/08)
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