In the recent work, the reaction mechanism between triphenylphosphine 1, dialkyl acetylenedicarboxylates 2 in the presence of NH-acid, such as 5-aminoindazole 3 were investigated theoretically. Quantum mechanical studies were performed for evaluation of potential energy surfaces of all structures participated in the reaction mechanism both in gas phase and in dichloromethane. The first step of ...

The our main goal of the present research is evaluating the performance of MnO2 nanoparticles-AgX zeolite composite as a novel adsorbent catalyst for the decontamination reactions of two most known sulfur mustard simulants; 2-chloroethyl phenyl sulfide (2-CEPS), 2-chloroethyl ethyl sulfide (2-CEES) at room temperature and monitoring by Gas chromatography flame ionization detector (GC-FID) and G...

Step 2 Phosphating The metal is treated with phosphoric acid, leading to the following two reactions occuring in the zinc-rich surface of the steel: 2H3PO4 + 3Zn → 3H2 + Zn3(PO4)2 2H3PO4 + Fe + 2Zn → 3H2 + FeZn2(PO4)2 This gives a mixture of zinc phosphates. The electrocoat paint binds better to these zinc phosphates than to the steel alone, and the zinc phosphates corrode much slower than the ...

in the recent work, the reaction mechanism between triphenylphosphine 1, dialkyl acetylenedicarboxylates 2 in the presence of nh-acid, such as 5-aminoindazole 3 were investigated theoretically. quantum mechanical studies were performed for evaluation of potential energy surfaces of all structures participated in the reaction mechanism both in gas phase and in dichloromethane. the first step of ...

Methane conversion offers hydrocarbon building blocks of high market value, which are easier to transport than natural gas. Under non-oxidative conditions, the process can also produce clean hydrogen fuel. In this study, we explored catalytic dehydrogenation methane on molybdenum oxide (MoO3) surface. Periodic density functional theory calculations were performed study adsorption CH4 two differ...