The kinetics of reaction between 4-methylaniline (1), dimethyl acetylenedicarboxylate (2) and formaldehyde (4) has been theoretically investigated to gain further insight into the reaction mechanism. The results of theoretical calculations were achieved using the ab initio method at the HF/6-311g (d, p) level of theory in gas phase. The mechanism of this reaction had 5 steps. Theoretical kineti...

Organic chemist, born 1926 (Budapest, Hungary). Ph.D. (Technical Sciences) Technical University, Budapest, 1950. MS, Technical University, Budapest,1947. Assistant Professor Technical University, Budapest, Hungary 1948-1957. Research scientist Princeton University, Princeton, NJ 1957-1960; Hoffmann-La Roche, Inc. Nutley, NJ 1960-1970; University of Vermont, Burlington, VT 1972-1973; University ...

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...

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 ...

Highly substituted 1,4-dihydropyrano[2,3-c]pyrazole derivatives were synthesized by four-component reaction of aromatic aldehydes, malononitrile, ethyl acetoacetate and various phenylhydrazine, using nickel ferrite as a recyclable nanocatalyst by a grinding method under solvent-free and thermal conditions. The reaction has the advantages of good yields, less pollution, ease of separation of the...

For large and complex reacting systems, computational efficiency becomes a critical issue in process simulation, optimization and model-based control. Mechanism simplification is often a necessity to improve computational speed. We present a novel approach to simplification of reaction networks that formulates the model reduction problem as an optimization problem and solves it using geneti...

for large and complex reacting systems, computational efficiency becomes a critical issue in process simulation, optimization and model-based control. mechanism simplification is often a necessity to improve computational speed. we present a novel approach to simplification of reaction networks that formulates the model reduction problem as an optimization problem and solves it using genetic al...