A new series of 30 miscellaneous National Toxicology Program chemicals has been evaluated prospectively for carcinogenicity and overt toxicity by COMPACT (Computer Optimised Molecular Parametric Analysis for Chemical Toxicity. CYP1A and CYP2E1). Evaluations were also made by Hazardexpert, and for metal ion redox potentials; and these, together with COMPACT, were compared with results from the A...

Fast potassium atoms donate an electron to CCl(3)NO(2) molecules to form K(+) ions and the negative ions O(-), Cl(-), NO(2) (-), CCl(3) (-), CCl(2)NO(2) (-), CCl(3)NO(-), and CCl(3)NO(2) (-). Threshold energies are measured for these ions and electron affinities for CCl(2)NO(2) (-), CCl(3)NO(-), and CCl(3)NO(2) (-) are estimated to be 2.35, 2.35, and 1.89 eV (+/-0.6 eV), respectively. The thres...

A chiral macrocyclic ytterbium cationic complex catalyses the nitro-aldol reaction between alpha-ketocarboxylates and nitromethane under ambient aqueous conditions, leading to the formation of for example, methyl-2-hydroxy-2-methyl-3-nitropropanoate in 96% yield and 59% enantiomeric purity. Monitoring of the paramagnetically shifted intermediate Yb species by (1)H NMR allows several different s...

When a mixture of a few benzoins and a pyridine N-oxide SbC15 (1 : 1) complex (Complex A) was boiled in nitromethane, the corresponding benzils were obtained in various yields dependent upon the kinds of substituents in each reactant. The yield of benzil becames higher by adding some tertiary amines. In this reaction, tribenzylamine is a good accelerator to promote it. When Complex A, 4-picolin...

The burning rate of the monopropellant nitromethane (NM) has been observed to increase by adding and dispersing small amounts of functionalized graphene sheets (FGSs) in liquid NM. Until now, no plausible mechanisms for FGSs acting as combustion catalysts have been presented. Here, we report ab initio molecular dynamics simulations showing that carbon vacancy defects within the plane of the FGS...

2. Fluka nitromethane ( ^ 99.7 mole % ) and the following Fluka hydrocarbons: trans-2-pentene ( ~ 9 9 m o l e % ) , cis-2-hexene ( ^ 9 9 . 5 ) , trans-2hexene ( ~ 99), trans-3-hexene 99), trans-2heptene 99), trans-3-heptene 99), 1-octene (99.73), trans-2-octene ( ^ 99), trans-3-octene ( ^ 9 9 ) , trans-4-octene ( ^ 99), 1-nonene ( > 97), trans-2nonene ( ^ 99), trans-3-nonene ( ^ 99), trans-4-no...

Mechanistic intermediates, and thermodynamically favored side products, in the Henry condensations of partially protected and non-protected pyranoses with a free anomeric hemiacetal function with nitromethane in various solvents for the kinetically controlled syntheses of C-glycopyranosides in the presence of DBU/molecular sieve catalyst system were identified. © 2003 Elsevier Science Ltd. All ...

Cyanosilylation, aldol coupling and asymmetric Henry reactions were carried out with L- D-valmet ligands in different configurations: i) coordinated to sodium ions, as organocatalysts, week base properties, ii) complexes copper(II), homogeneous catalysts, iii) immobilized copper(II) onto graphene oxide (GO) heterogeneous catalysts. For the reaction of benzaldehyde nitromethane water these affor...

Reaction of 6-arylamino-1,3-dialkyluracils with anhydrides of polyfluorocarboxylic acids in the presence of pyridine and subsequent cyclization with concentrated H2SO4 gave the corresponding 1,3-dialkyl-5-(polyfluoroalkyl)pyrimido[4,5-b]quinoline-2,4(1H,3H)-diones (5-polyfluoroalkyl-5-deazaalloxazines). The reactivity of these compounds towards nucleophilic reagents, such as sodium cyanoborohyd...