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0343891822
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N2 reaction with its possible bifurcation is satisfactorily described by means of only the two coordinates shown in Figure 3.
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(a) With such a fast reaction, the time required for mixing the reactants ceases to be negligible compared to the half-reaction time; 1 min is thus an upper limit.
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44
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0343891810
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note
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46
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0342586181
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note
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-1. Because of Coulombic repulsion, the dimerization of the two anion radicals should be somewhat below the diffusion limit. It follows that the preceding estimate is an upper limit.
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48
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0342586180
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note
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RNu→R•+Nu•, respectively. The decrease of the cleavage rate constant from cumyl to benzyl appears to be mainly caused by the increase of the bond dissociation energy in RX, which results from the fact that the tertiary cumyl radical is more stable than the primary benzyl radical. Likewise, the acceleration of the reaction from cumyl to benzyl is mostly a consequence of the increase of the bond dissociation energy in RNu for the same reasons as in RX, plus a destabilizing steric effect in the case of the coupling of the 4-nitrocumyl radical with the 2-nitropropanate ion.
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0343456071
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note
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22b and the difference with unsubstituted benzyl chloride is larger in our case (0.101 vs 0.070 eV). The cause of these discrepancies is likely due to the fact that we used the density functional B3LYP technique both for geometry optimization and energy calculation whereas the AM 1 method was used in ref 22b for geometry optimization and B3LYP with a slightly different basis set energy calculations.
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The standard free energy of reaction for the outersphere electron transfer, 0.6 eV, is still positive but much less than in the case of 4-nitropropanate. This is the reason that we have examined only the possibility of an outersphere electron transfer and not that of a dissociative electron transfer from the oximate ion.
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