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DFT calculations of Cun Om0 / + clusters: Evidence for Cu2O building blocks

The structures of Cun Om+ / 0 and Cun Om Hl+ / 0 clusters are obtained by DFT calculations. Clusters with even and odd number of copper atoms can be, respectively represented as (Cu2 O)n+ and [(Cu2O)nCu]+. The latter are highly symmetrical and show positive charge uniformly distributed on the Cu atoms, whereas in the former, one of the Cu2O subunits exhibits a higher positive charge. It is found that the divalent oxygen of Cu2O is the reactive site involved in cluster growing. The structures of Cun Om H2+ / 0 and Cu2nOnH+/0, correspond, respectively to hydrated and hydrogenated clusters.

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Reference:
Copper catalysis in organic synthesis – NCBI,
Special Issue “Fundamentals and Applications of Copper-Based Catalysts”

 

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Anti-asthmatic 6H-dibenz-[b,e] [1,4]oxathiepin derivatives, compositions, and method of use therefor

Novel 6H-dibenz[b,e] [1,4]oxathiepin derivatives of the formula I and Ia are employed in the treatment and control of allergic conditions such as allergic asthma. STR1

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Reference:
Copper catalysis in organic synthesis – NCBI,
Special Issue “Fundamentals and Applications of Copper-Based Catalysts”

 

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2-Halopropionic acid and its derivatives

Compounds of the formula: STR1 wherein R1 represents hydrogen, lower alkyl having 1 to 5 carbon atoms, halogen, hydroxyl, lower alkoxy having 1 to 4 carbon atoms or trifluoromethyl; R2 and R3 are the same or different and each represents hydrogen or a lower alkyl having 1 to 5 carbon atoms; Y represents an alkylenethio group having 1 to 6 carbon atoms, alkyleneoxy having 1 to 6 carbon atoms, or alkylenedioxy having 1 to 6 carbon atoms; Z represents a carboxyl group or a group convertible to carboxyl and n is 1 or 2. The compounds have utility in treatment of hyperlipemia and diabetes.

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Reference:
Copper catalysis in organic synthesis – NCBI,
Special Issue “Fundamentals and Applications of Copper-Based Catalysts”

 

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Benzo ?B! thiophene compounds, intermediates, processes, compositions, and methods

The instant invention provides novel benzo?b!thiophene compounds, intermediates, compositions, pharmaceutical formulations, and methods of use for the inhibition of bone loss or bone resorption and for treatment of cardiovascular-related pathological conditions.

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Reference:
Copper catalysis in organic synthesis – NCBI,
Special Issue “Fundamentals and Applications of Copper-Based Catalysts”

 

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Process for preparing 3,5-difluoroaniline

The invention provides a novel process for producing a 3,5-difluoroaniline compound by reacting a 2-halo-4,6-difluoroaniline with a diazotizing agent in the presence of a reducing agent to form a diazonium salt. Build-up of potentially dangerous diazonium salt is avoided by reducing the diazonium salt with the reducing agent, to form a 1-halo-3,5-difluorobenzene, contemporaneously with the diazotization reaction. The 1-halo-3,5-difluorobenzene is then aminated.

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Reference:
Copper catalysis in organic synthesis – NCBI,
Special Issue “Fundamentals and Applications of Copper-Based Catalysts”

 

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5-Substituted picolinic acid derivatives and an anti-hypertensive composition containing the same

5-Substituted picolinic acid derivatives represented by the formula (I): STR1 wherein R1 represents a straight or branched chain halogen-substituted alkyl group having 2 to 6 carbon atoms or a substituted phenyl group having the formula STR2 wherein R3 and R4, which may be the same or different, each represents a hydrogen atom, a halogen atom, a lower alkyl group, a lower alkoxy group, a nitro group, an amino group, an N-alkyl-substituted amino group, an acylamino group, an acetyl group, an acyloxy group, a hydroxy group or a halogen-substituted alkyl group or R3 and R4, when taken together, represent a polymethylene chain; and R2 represents an –OM group wherein M represents a hydrogen, sodium, potassium, calcium, aluminium or magnesium atom, a straight or branched chain or cyclic alkoxy group having 1 to 6 carbon atoms, an aminoalkoxy group, a phenoxy group, a substituted phenoxy group, a 5-indanyloxy group, an acyloxyalkyloxy group having the formula STR3 wherein R5 represents a hydrogen atom or a methyl group and R6 represents a lower alkyl group having 1 to 6 carbon atoms, a phenyl group or a substituted phenyl group, or an amino group represented by the formula STR4 wherein R7 and R8, which may be the same or different, each represents a hydrogen atom, a lower alkyl group, or a phenyl group which are useful as anti-hypertensive agents, a process for preparing the above 5-substituted picolinic acid derivatives, and anti-hypertensive compositions containing the same.

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Reference:
Copper catalysis in organic synthesis – NCBI,
Special Issue “Fundamentals and Applications of Copper-Based Catalysts”

 

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Perfluoroalkylsulfonamidoaryl compounds

Phenyl-substituted perfluoroalkanesulfonanilides in which the phenyl rings are linked by sulfur, sulfinyl or sulfonyl and salts thereof in which the rings and the perfluoroalkylsulfonamido nitrogen are optionally substituted. The compounds are active herbicides and some are anti-inflammatory agents and analgesic agents.

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Reference:
Copper catalysis in organic synthesis – NCBI,
Special Issue “Fundamentals and Applications of Copper-Based Catalysts”

 

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3-Aryluracils having an ether (thio) carbomyloxy or sulphomyloxy substituent on the aromatic moiety

The invention is concerned with 3-aryluracils of the formula STR1 wherein R1, R2, R3, R4, R5 and R6 are as described herein, as well as salts thereof and their manufacture, weed control compositions which contain such compounds as the active substance and the use of the active substances or compositions for weed control. The invention is also concerned with herbicidally-active starting materials and weed control compositions containing these.

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Reference:
Copper catalysis in organic synthesis – NCBI,
Special Issue “Fundamentals and Applications of Copper-Based Catalysts”

 

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Triazapentadienes as acaricides

Certain heteroaryl triazapentadienes with acaricidal properties and their preparation are described.

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Reference:
Copper catalysis in organic synthesis – NCBI,
Special Issue “Fundamentals and Applications of Copper-Based Catalysts”

 

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Oxime derivatives

The invention concerns oxime derivatives of the formula I STR1 wherein R4 is hydrogen, (1-4C)alkyl, halogeno-(2-4C)alkyl, hydroxy-(2-4C)alkyl, cyano-(1-4C)alkyl, phenyl or phenyl-(1-4C)alkyl; R5 is hydrogen, (1-4C)alkyl, halogeno-(2-4C)alkyl, hydroxy-(2-4C)alkyl, cyano-(1-4C)alkyl, phenyl or phenyl-(1-4C)alkyl, or a heteroaryl moiety selected from pyridyl, pyrimidinyl, pyrazinyl, pyridazinyl, furyl, thienyl, oxazolyl and thiazolyl; A4 is (1-4C)alkylene; Ar1 is phenylene, pyridinediyl or pyrimidinediyl; A1 is a direct link to X1 or A1 is (1-4C)alkylene; X1 is oxy, thio, sulphinyl or sulphonyl; Ar2 is phenylene, pyridinediyl, pyrimidinediyl, thiophenediyl, furandiyl or thiazolediyl; R1 is hydrogen, (1-4C)alkyl, (3-C)alkenyl or (3-4C)alkynyl; and R2 and R3 together form a group of the formula –A2 –X2 –A3 — wherein each of A2 and A3 is independently (1-3C)alkylene and X2 is oxy, thio, sulphinyl, sulphonyl or imino; or a pharmaceutically-acceptable salt thereof; processes for their manufacture; pharmaceutical compositions containing them and their use as 5-lipoxygenase inhibitors.

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Reference:
Copper catalysis in organic synthesis – NCBI,
Special Issue “Fundamentals and Applications of Copper-Based Catalysts”