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...

The effect of ball milling on kinetics of the thermite reaction of 3Fe2O3 + 8Al powder mixture to synthesizeFe3Al-Al2O3 nanocomposite was investigated using differential thermal analysis. A model-free methodwas applied to the non-isothermal differential calorimetry (DSC) data to evaluate the reaction kineticsaccording to the Starink method. The activation energy of the thermit...

reaction mechanism among indoline-2,3-dione, pyrrolidine-2-carboxylic acid and (z)-2-(1-(2-hydroxynaphthalen-1-yl)ethylidene)hydroxycarboxamide to form 1’-((((aminooxy)carbonyl)amino)methyl)-2’-(1-hydroxynaphthalen-2-yl)-2’-methyl-1’,2’,5’,6’,7’,7a’-hexahydrospiro[indoline-3,3’-pyrrolo[1,2-a]imidazole-2-one was investigated using density functional theory (dft) at b3lyp basis theory. the three-...

colors influence mood and mental state of human beings and since manis constantly in touch with colors, great important will be attached to thecolors. exercise is also associated with different colors and is performed inan environment full of different colors. also, one of the important factorsaffecting athletes' success is response to the stimulus. considering theimportance of color and r...

the kinetics and mechanism of the reaction between benzaldehyde 1, malononitrile 2 and dimedone 3 in a mixture of ethanol and water as solvents in the presence of fructose as a biodegradable catalyst has been studied by the spectroscopic method (uv-vis spectrophotometry method). the influence of various parameters (temperature, solvent and concentration) was studied on the reaction by means of ...

Abstract: In this paper solid state reduction of high carbon ferrochromium-chromite composite pellets in the temperature range of 900-1350°C was investigated. A two stage reduction mechanism is proposed. The first stage is likely to be controlled by the chemical reaction with activation energy of 127.2kJ/mol. In the second stage, solid state diffusion of carbon through the reaction product ...

A simple, efficient and clean procedure has been developed for the cleavage of imines C=N bond. Deprotection of imines to their parent carbonyl and amine compounds was achieved using p-toluenesulfonic acid in the solid state condition at 25-45 ˚C. The salient features of this methodology are shorter reaction times, cheap processing, high yields of product and easy availability of the catalyst. ...

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, ...

Reaction mechanism among indoline-2,3-dione, pyrrolidine-2-carboxylic acid and (Z)-2-(1-(2-hydroxynaphthalen-1-yl)ethylidene)hydroxycarboxamide to form 1’-((((aminooxy)carbonyl)amino)methyl)-2’-(1-hydroxynaphthalen-2-yl)-2’-methyl-1’,2’,5’,6’,7’,7a’-hexahydrospiro[indoline-3,3’-pyrrolo[1,2-a]imidazole-2-one was investigated using density functional theory (DFT) at B3LYP basis theory. The three-...