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• W2076352227 abstract "Abstract The mechanisms of oxidation of ethylene by transition metal-oxo complexes of the type LTcO 3 (L = O − , Cl, CH 3 , OCH 3 , Cp, NPH 3 ) have been explored by computing the activation barriers and reaction energies for the concerted and stepwise addition pathways at the density functional theory B3LYP/LACVP * level of theory. The results indicate that in the reaction of LTcO 3 (L = O − , Cl, CH 3 , OCH 3 , Cp, NPH 3 ) with ethylene, the formation of the dioxylate intermediate through the concerted [3 + 2] addition pathway on the singlet potential energy surface is favored kinetically and thermodynamically over its formation through the two-step process via the metallaoxetane intermediate. The activation barrier for the formation of the dioxylate on the singlet PES for the ligands studied is found to follow the order: O −  > CH 3  > NPH 3  > CH 3 O −  > Cl −  > Cp while the reaction energies follow the order: Cl −  > O −  > CH 3  > NPH 3  > CH 3 O −  > Cp. On the doublet PES, the [2 + 2] addition leading to the formation of the four-membered metallacycle intermediate is favored kinetically and thermodynamically for the ligands when L = NPH 3 . The direct [2 + 1] addition of ethylene across the oxo- ligand of doublet TcO 3 (CH 3 ) to form the epoxide precursor is favored when L = CH 3 . The activation barriers for the formation of the dioxylate intermediate are found to follow the order: Cl − 3 O − 3 whiles the reaction energies follow the order Cl − 3 O − 3 . The re-arrangement of the metallaoxetane intermediate to the dioxylate is not a feasible pathway for the formation of the dioxylate. The formation of the epoxide precursor will not result from the reaction of LTcO 3 (L = O − , Cp) with ethylene on all the surfaces explored. There does not appear to be a spin-crossover in any of the pathways studied." @default.
• W2076352227 created "2016-06-24" @default.
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• W2076352227 date "2013-04-01" @default.
• W2076352227 modified "2023-09-26" @default.
• W2076352227 title "A density functional theory study of the mechanisms of oxidation of ethylene by technetium oxo complexes" @default.
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• W2076352227 doi "https://doi.org/10.1016/j.comptc.2013.01.006" @default.
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