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• W2079663423 endingPage "2705" @default.
• W2079663423 startingPage "2694" @default.
• W2079663423 abstract "The mechanism of proton transfer (PT)/electron transfer (ET) in imide units, and its regulation by hydrated metal ions, was explored theoretically using density functional theory in a representative model (a nearly planar and cisoid complex between uracil and its N(3)-dehydrogenated radical, UU). In UU (sigma-radical), PT/ET normally occurs via a seven-center, cyclic proton-coupled sigma-electron sigma-channel transfer (PC(sigma)E(sigma)T) mechanism (3.8 kcal/mol barrier height) with a N(3)-->N(3') PT and an O(4)-->O(4') ET. Binding of hydrated metal ions to the dioxygen sites (O(2)/O(2') or/and O(4)/O(4')) of UU may significantly affect its PT/ET cooperative reactivity by changing the radical type (sigma-radical <--> pi-radical) and ET channel (sigma-channel <--> pi-channel), leading to different mechanisms, ranging from PC(sigma)E(sigma)T, to proton-coupled pi-electron sigma-channel transfer (PC(pi)E(sigma)T) to proton-coupled pi-electron pi-channel transfer (PC(pi)E(pi)T). This change originates from an alteration of the ordering of the UU moiety SOMO/HDMO (the singly occupied molecular orbital and the highest doubly occupied molecular orbital), induced by binding of the hydrated metal ions. It is a consequence of three associated factors: the asymmetric reactant structure, electron cloud redistribution, and fixing role of metal ions to structural backbone. The findings regarding the modulation of the PT/ET pathway via hydrated metal ions may provide valuable information for a greater understanding of PT/ET cooperative mechanisms, and an alternative way for designing imide-based molecular devices, such as molecular switches and molecular wires." @default.
• W2079663423 created "2016-06-24" @default.
• W2079663423 creator A5017080859 @default.
• W2079663423 creator A5035388874 @default.
• W2079663423 creator A5039508486 @default.
• W2079663423 creator A5066599847 @default.
• W2079663423 creator A5068573197 @default.
• W2079663423 date "2009-04-27" @default.
• W2079663423 modified "2023-10-01" @default.
• W2079663423 title "Effect of metal ions on radical type and proton-coupled electron transfer channel: σ-Radical vs π-radical and σ-channel vs π-channel in the imide units" @default.
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• W2079663423 doi "https://doi.org/10.1002/jcc.21284" @default.

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