Ab initio studies of ClO x reactions. IV. Kinetics and mechanism for the self-reaction of ClO radicals
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Kinetics and Mechanism of the Substitution Reaction of Amine in (bis(Acetyle Acetonato) Ethylenediimine) (Diamine)Cobalt(III) Perchlorate with N3-, Br- and NCS-
A series of complexes of the type trans-[Co(acacen)(amine)2]ClO4, where (acacen) is the (bis(acetyleacetone) ethylenediimine) and the amines are Benzyl amine (bzlan) 1, 2-amino pyrimidine (2ampy) 2, N-methylpipirazine (nmpip) 3, 3-methyl pyridine (3mpy) 4, p-toluidine (p-toldn) 5, has been synthesized and characterized by uv-vis. and FT-IR. The kinetics of the substitu...
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The reaction of OH with ClO has been investigated by ab initio molecular orbital and variational transition state theory calculations. Both singlet and triplet potential energy surfaces predicted by the G2M method are presented. The reaction was shown to take place primarily over the singlet surface by two main channels producing HO2 + Cl and HCl + O2 (∆ ), with the former being dominant. The p...
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The insertion of an olefinic C=C bond into a metal-carbon bond is of potential interest as a preparativeroute to new products and as results of C-C coupling reactions to organic compounds. The allyl compoundsof Mg, react with an olefin by inversion of the allyl group via a six center transition state. These precyclicreactions may be one of the most important classes of organic reactions. The re...
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The mechanism of the self-reaction of HCO radicals is investigated by using high-level quantum-chemical methods including M05-2X, CCSD, CCSD(T) and CRCC(2,3). Next, the rate coefficients for several product channels as a function of pressure and temperature are computed by employing statistical rate theories. Four important product channels are predicted to be CO + CO + H2, HCOH + OH, cis-(HCO)...
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The kinetics and mechanism for the reaction of ClOO with NO have been investigated by ab initio molecular orbital theory calculations based on the CCSD(T)/6-311+G(3df)//PW91PW91∕6-311+G(3df) method, employed to evaluate the energetics for the construction of potential energy surfaces and prediction of reaction rate constants. The results show that the reaction can produce two key low energy pro...
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