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SM ISO690:2012 ARSENE, Ion, GORINCHOY, Natalia. DFT study of transition states and products of radical reaction HO2 * + HO2*. In: Physical Methods in Coordination and Supramolecular Chemistry, 8-9 octombrie 2015, Chişinău. Chisinau, Republic of Moldova: 2015, XVIII, p. 37. |
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Physical Methods in Coordination and Supramolecular Chemistry XVIII, 2015 |
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Conferința ""Physical Methods in Coordination and Supramolecular Chemistry"" Chişinău, Moldova, 8-9 octombrie 2015 | |||||
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Pag. 37-37 | |||||
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On the base of density functional theory (DFT) calculations the mechanism for the oxygen production in the radical reaction 2HO2● + 2HO2● = HO2●―HO2● = TS = H2O2―O2 = 1H2O2 + 3O2 was revealed. The DFT calculations were performed with the PRIRODA 06 program [1] using the PBE functional [2] and the implemented in the PRIRODA 06 package basis set L1 which is an analog of the Dunning’s double-zeta basis sets cc-pVDZ [3]. Since we are interested in the products of the above reaction in their electronic ground states, all the calculations for the reactants, products, intermediates, and transition states were performed for the total spin S=1. Calculations show that the most stable triplet H2O4 intermediate structure is a doubly hydrogen-bonded planar six-member ring of Ch symmetry (Scheme 1). The transition state was localized and verified by intrinsic reaction coordinate analysis. Harmonic vibrational frequency calculations indicate that the transition state is indeed a first-order saddle point, as characterized by one imaginary frequency equal to 849.78i (Scheme 1). schemeScheme 1. Calculated energy profile of the reaction 2HO2● + 2HO2● = 1H2O2 + 3O2 (all values are in kcal/mol). The reaction 2HO2● + 2HO2● = 1H2O2 + 3O2 is the exothermic process; the total energy gain is 35.14 kcal/mol, compared to the experimental value of 38.28 kcal/mol [4]. |
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