The reaction of CH₃NH₂ with O₂ on the singlet potential energy surfaces (PES) was carried out using the B3LYP, CCSD(T) and G3B3 theoretical approaches along with 6-311++G(3df,3pd) basis set. The suggested mechanism for the title reaction consists of one pre-reactive complex. From the pre-reactive complex, nine types of products, CH2NH+H2O2, CH3NH+OOH,...

The detailed mechanism of the double hydrophosphination of terminal arylacetylenes catalyzed by an iron complex was studied by density functional theory. The calculated results suggest that the reaction proceeds in three steps: active species generation, single hydrophosphination reaction (Cycle 1), double hydrophosphination reaction, viz., active species regeneration (Cycle 2). The results unc...

A highly diastereoselective bidirectional C(sp3)−H bond functionalization of piperazine compounds, triggered by a Lewis acid catalyzed sequential hydride shift/cyclization process, is reported. Catalysts and ligands are key factors that control the diastereoselectivity reaction. The reaction affords product with good yield high diastereoselectivity. Detailed investigation mechanism reveals ener...

The description of chemical kinetics in turbulent reactive flows is an important task to improve combustion models. This paper describes the inclusion of detailed chemical reaction mechanisms into the framework of a turbulent flame simulation. Calculations are based on a finite-volume solution procedure including submodels for turbulent flow, combustion of fuel and radiative heat transfer. The ...

Detailed chemical kinetic modeling based on computational quantum chemistry has been quite successful in making quantitative predictions about some systems, particularly the combustion of small hydrocarbons and certain areas of atmospheric chemistry. The gas phase chemistry of many processes in high-temperature inorganic systems, from materials synthesis to propulsion to waste incineration, cou...

A detailed study on the reaction mechanism of trans-EE and trans-EE/Met Pt-containing anticancer drugs was carried out in order to rationalize the experimental kinetic data concerning the whole process leading to DNA platination.

The use of detailed chemical reaction mechanisms of kerosene is still very limited in analyzing the combustion process in the combustion chamber of the aircraft engine. In this work, a new reduced chemical kinetic mechanism for fuel n-decane, which selected as a surrogate fuel for kerosene, containing 210 elemental reactions (including 92 reversible reactions and 26 irreversible reactions) and ...

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 ...