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,...

Laser fusion simulations are carried out for DT and D- He pellets by using a hydrodynamic code including heating from all charged reaction products and neutrons. It is shown that the inclusion of the side reactions and heating from all reaction products in the fuel pellets have an appreciable effect on the plasma temperature, the ICF drive energy requirement, fusion gain and the ignition c...

A series of 8 new complexes of titanium and zirconium with diamido ligands bearing an ethylene and propylene bridge between the two amido groups were synthesized and tested for ethylene polymerization. Titanium complexes bearing an ethylene bridge between the two amido groups showed higher activities than the derivatives with a propylene bridge. In the case of the zirconium complexes, the p...

proton transfer (pt) and methyl group transfer (mgt) occurring in small biomimetic systems, formamide-formamidic acid (fa-fi), and n-formyl-n-methylformamide-(e)-methyl n-formylformimidate (nmfa-nmfi) are investigated in the gas phase and in single-walled carbon nanotubes by using the density functional theory and the oniom approach. it is shown that pt reaction is disfavoured in single-walled ...

Proton transfer (PT) and methyl group transfer (MGT) occurring in small biomimetic systems, Formamide-Formamidic acid (FA-FI), and N-formyl-N-methylformamide-(E)-methyl N-formylformimidate (NMFA-NMFI) are investigated in the gas phase and in single-walled carbon nanotubes by using the density functional theory and the ONIOM approach. It is shown that PT reaction is disfavoured in single-walled ...

the hydrogen abstraction reaction of oh radical with ch3ch2ocf2chf2 (hfe-374pc2) is investigated theoretically by semi-classical transition state theory. the stationary points on the potential energy surface of the reaction are located by using kmlyp density functional method along with 6-311++g(d,p) basis set. vibrational anharmonicity coefficients, xij, required for semi-classical transition ...

palladium (ii) coordination complexes catalyze the reaction of alcohols with ketones to yield ethers. during the catalytic cycle, the alcohol adds selectively to the β-carbon (anti-markovnikov). in this work, mechanism and kinetics for the reaction of methanol with methyl vinyl ketone (mvk), being catalyzed by pd, has been theoretically investigated in detail. using quantum mechanical approach,...

leaching of molybdenite concentrate with hydrogen peroxide in sulfuric acid solution was investigated to determine the effects of reaction time, reaction temperature, h2o2 concentration, h2so4 concentration, pulp density and rotation speed on molybdenum extraction and molybdenite dissolution kinetics, using the taguchi method. from analysis of variance (anova) for molybdenum extraction, the mos...

the density of state and the natural bond orbital calculations were carried out to study theoxidation of co on au14 nano cluster through two different mechanisms and determining the bestmechanism for the reaction. chemisorption of o2 and co on the nano cluster led to change in energy,density of state and its thermodynamic properties. we calculated the energy band gap between thehighest occupied...