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|Title:||Theoretical investigations of the cyclic reaction of NO2 with CO mediated by ScO+|
|Keywords:||Theoretical chemistry;Cyclic reactions;Electronic states;Reaction mechanisms;Kinetics;Turnover frequency;Nitrogen dioxide;Carbon monoxide|
|Abstract:||Studies based on B3LYP and CCSD(T) have been carried out to investigate the mechanism of the reaction NO2(2A1) with CO(1Σ+) mediated by ScO+ on triplet and singlet electronic states. The natural population analysis and the frontier molecular orbitals analysis have also been used to discuss the structure of reactant-complexes. The O-atom affinities have been used to indicate the O transfer between NO2 and CO, mediated by ScO+. Finally, the energetic span model proposed by Kozuch has been applied to investigate the TOF-determining transition state and TOF-determining intermediate. The TOFs of the reaction NO2(2A1) with CO(1Σ+) mediated by ScO+ on triplet and singlet electronic states are found to be 1.2×109 s-1 and 7.0×10-25 s-1 at 298 K respectively by the AUTOF program. In comparison with 1ScO+, 3ScO+ has better catalytic function for the title reaction at the 298 K.|
|Appears in Collections:||IJC-A Vol.53A(06) [June 2014]|
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