Ab initio and DFT molecular orbital calculations predict that acetyl radical reacts with acetylene through interactions primarily involving the SOMO of the radical and the in-plane π-bond of acetylene. An energy barrier (∆E1) of 39.6 kJ mol‒1 is predicted for the preferred anti arrangement of reactants at the CCSD(T)/cc-pVDZ//BHandHLYP/cc-pVDZ level of theory. NBO analysis reveals additional in...

Under ultra-high-vacuum conditions, precoverage of a palladium(ll1) surface with hydrogen does not affect either the kinetics or the extent of acetylene uptake at 175 K. The subsequent reactive behavior of the system is however radically altered. Benzene formation is strongly suppressed, the transformation of adsorbed acetylene to another species (@-phase) is enhanced, and the yield of ethylene...

The results of a theoretical study on the interaction of o-tetrafluorophenylene mercury with ethylene and acetylene are reported. The AM1 molecular orbital semiempirical method is applied through a complete optimization procedure without any restrictions to find the optimal equilibrium geometries. The comparative capabilities of ethylene and acetylene molecules to form stable complexes with o-t...

A nondestructive acetylene reduction assay for nitrogenase activity of soybean (Glycine max L. Merr) field plots is presented. Plots consisted of 120 x 150 x 30 centimeter boxes containing 65 plants. The plants were grown in a medium grade sand under controlled nutrient, moisture, and root temperature conditions. Acetylene at a concentration of 10 milliliters per liter was circulated through ma...

Acetylene fermentation is a rare metabolism that was serendipitously discovered during C2H2-block assays of N2O reductase. Here, we report the genome sequences of two type strains of acetylene-fermenting Pelobacter acetylenicus, the freshwater bacterium DSM 3246 and the estuarine bacterium DSM 3247.

A comprehensive study of acetylene adsorption on δ-MoC(001), TiC(001) and ZrC(001) surfaces was carried out by means of calculations based on periodic density functional theory, using the Perdew-Burke-Ernzerhof exchange-correlation functional. It was found that the bonding of acetylene was significantly affected by the electronic and structural properties of the carbide surfaces. The adsorbate ...

Acetylene hydratase of the mesophilic fermenting bacterium Pelobacter acetylenicus catalyzes the hydration of acetylene to acetaldehyde. Growth of P. acetylenicus with acetylene and specific acetylene hydratase activity depended on tungstate or, to a lower degree, molybdate supply in the medium. The specific enzyme activity in cell extract was highest after growth in the presence of tungstate. ...