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2 2003

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Application of the steady-state and quasi-equilibrium conditions to the analysis of the nitric oxide oxidation

Głowiński J., Baczyńska T., Hałat A., Słonka T.

Polish Journal of Applied Chemistry

2003

Vol. 47, nr 4

239-247

An attempt of interpretation of the different temperature relationship of macrokinetic equation constant in the process of nitric oxide oxidation has been undertaken. It has been proved that the reaction at lower temperature proceeds according to the composite reaction mechanism. At higher temperature the mechanism of an elementary reaction prevails. The worked out quantitative relations are the completing information about correct values of rate constants.

Podjęto próbę interpretacji stałej równania makrokinetycznego procesu utleniania tlenku azotu w zmiennej temperaturze. Dowiedziono, że w niższej temperaturze proces przebiega według mechanizmu reakcji złożonej. W temperaturze wyższej przeważa mechanizm reakcji elementarnej. Wyprowadzone ilościowe zależności uzupełniają informacje o poprawnych wartościach stałych szybkości reakcji elementarnych.

Theoretical study on the kinetics and mechanism of reactions of halogen atoms with trifluoromethanol

Brudnik K., Jodkowski J. T., Ratajczak E.

Bulletin of the Polish Academy of Sciences. Chemistry

2003

Vol. 51, No. 2

77-91

Quantum mechanical ab initio calculations have been performed at various levels of theory to study kinetics of the reactions of fluorine, chlorine and bromine atoms with trifluoromethanol. Total energies were improved by using Gaussian-2 (G2) methodology. It is shown that the considered reactions proceed with formation of intermediate complexes. The mechanism of the reactions studied appears to be more complex and may consist of three elementary steps. The heights of the calculated energy barriers explain the differences of the reactivity of F, C1 and Br atoms towards CFsOH. The rate constants and their temperature dependence for the reactions CFsOH + X (fcx) and CFaO + HX (kfix) were calculated. The derived analytical expressions [chemical formulas] allow the description of the kinetics of the reactions under investigation. This is of considerable importance for the chemical modelling studies because of the lack of experimental measurements.