A comprehensive analysis of the network of coupled motions correlated to hydride transfer in dihydrofolate reductase is presented. Hybrid quantum/classical molecular dynamics simulations are combined with a rank correlation analysis method to extract thermally averaged properties that vary along the collective reaction coordinate according to a prescribed target model. Coupled motions correlate...

The potassium salt of an extremely bulky β-diketiminate, [K(Ar*Nacnac)] (Ar*Nacnac, [(Ar*NCMe)2CH]−; Ar*, C6H2Me{C(H)Ph2}2-4,2,6) was reacted with either CaI2 or YbI2(THF)2, which afforded [(Ar*Nacnac)MI] (M = Ca Yb). These are the first examples structurally characterised, donor solvent-free, N-arene substituted β-diketiminato calcium and ytterbium complexes that incorporate a terminal iodide ...

The choice of foaming agent and its mass fraction significantly affect the size number metal foam cells. powder metallurgy process was used to produce aluminium foams with addition various agents: titanium hydride (TiH2) calcium carbonate (CaCO3). TiH2 added in an amount 0.4 wt.%, while quantity CaCO3 varied between 3 5 wt.%. produced foams, approximately same degree porosity, were scanned usin...

The reaction betw een catalytically prepared m agnesium hydride (M gH 2*) and [TiCl3(T H F )3] in a molar ratio o f 1.5:1 in T H F yields a highly pyrophoric, X-ray am orphous titanium hydride precipitate with the com position [TiH2 -(M gC l2 -2 T H F )0.2-o.3] (2). This novel titanium hydride has been characterized through hydrolysis and iodolysis, as well as through therm olysis to Ti* and H ...

High-pressure metal hydride vehicular hydrogen storage systems can offer good overall gravimetric and volumetric hydrogen densities. Enhanced heat transfer techniques will be essential to achieve established goals for tank filling times. A numerical model is developed to simulate the hydrogen filling process of a subscale high-pressure metal hydride (Ti1.1CrMn) system. The model is validated by...

Novel inorganic alkali and alkaline earth hydrides of the f o r m u l a MH *, MH 2 * , and MH X * wherein M is the metal, X , is a halide, and H * comprises a novel high binding energy hydride ion were synthesized in a high temperature gas cell by reaction of atomic hydrogen with a catalyst and MH , MH 2 , or MX corresponding to an alkali metal or alkaline e a r t h metal compound, respectively...

Frustrated Lewis pair (FLP) chemistry enables a rare example of alkyne 1,2-hydrocarbation with N-methylacridinium salts as the carbon Lewis acid. This 1,2-hydrocarbation process does not proceed through a concerted mechanism as in alkyne syn-hydroboration, or through an intramolecular 1,3-hydride migration as operates in the only other reported alkyne 1,2-hydrocarbation reaction. Instead, in th...

Density functional theory calculations reveal a complete reaction mechanism with detailed energy profiles and transition state structures for the dehydrogenation of formic acid catalyzed by an iron complex, [P(CH2CH2PPh2)3FeH](+). In the cationic reaction pathway, a β-hydride elimination process is confirmed to be the rate-determining step in this catalytic reaction. A potential reaction pathwa...

A dinuclear Co complex with bis(pyridyl)pyrazolato (bpp(-)) and terpyridine (trpy) ligands, [Co(III)2(trpy)2(μ-bpp)(OH)(OH2)](4+) (1(4+)), undergoes three-electron reduction by cobaltocene in acetonitrile to produce 1(+), which is in the protonation equilibrium with the Co(II)Co(III)-hydride complex, and the further protonation of the hydride by trifluoroacetic acid yields hydrogen quantitative...