We have investigated, by means of ab initio and DFT calculations, the magnitude of through-space spin-spin couplings (JCH and JHH) in CH/π bonded van der Waals dimers involving acetylene, and in a structurally related covalent compound (4ethynylphenanthrene). Within regions where the interaction is stabilizing JHH couplings are very small (< 0.1 Hz) for all complexes. In the acetylene-methane c...

Acetylene-black paste without a light scattering layer was applied to meso-porous TiO2 photo-electrode films with a crystalline framework, a low residual carbon, and a tunable morphological pore size. The thermal-treated TiO2 photo-electrode films had an increased acetylene-black concentration with an increase in artificial pores and a decrease in residual carbon. The performance of dye-sensiti...

The stepwise hydrogenation of the C=C bond and C=O group of acrolein on Au3 and Au5 model systems is investigated using the density functional theory(DFT) PW91 functional. Our results show that the C=C hydrogenation is more favorable than that of C=O bond on Au3 with the barriers of the rate-determining step being 0.35 and 0.62 eV respectively. On the other hand, the C=O reduction is preferred ...

A simple model is proposed for calculating the reaction yield of a surface reaction of molecules chemisorbed on regular surfaces. An application to benzene from acetylene tricyclization on Pd(111) is performed. The analysis relies on random adsorption of acetylene on the clean crystal surface. The benzene yield is calculated in terms of the acetylene coverage. Analytical results are compared wi...

hydrogenation of oils might be considered as the largest reaction in the edible oil industry. the reaction consists of the addition of hydrogen at the double bounds of fatty acids. although for some reasons this might be considered a desirable reaction but for some others it might create problems in the food and nutrition chain circle due to the formation of saturated and trans fatty acids. soy...

Nitrogenase catalyzes the MgATP-dependent reduction of dinitrogen gas to ammonia. In addition to the physiological substrate, nitrogenase catalyzes reduction of a variety of other multiply bonded substrates, such as acetylene, nitrous oxide, and azide. Although carbon monoxide (CO) is not reduced by nitrogenase, it is a potent inhibitor of all nitrogenase catalyzed substrate reductions except p...

Examination of interactions among various substrates and inhibitors reacting with a partially purified nitrogenase from Azotobacter vinelandii has shown that: nitrous oxide is competitive with N2; carbon monixide and acetylene are noncompetitive with N2; carbon monoxide, cyanide, and nitrous oxide are noncompetitive with acetylene, whereas N2 is competitive with acetylene; carbon monoxide is no...