b70355fdc50abe655366251e3e6f95fb ino_a2019m3v7n3p32.pdf 6c1efe3c7fe131a72f7148408e19cdaaa61b6958 ino_a2019m3v7n3p32.pdf 2bad6dc9d4e757d507bd8625d11f6e12a9caed64d5af846767c298e0dcabffe9 ino_a2019m3v7n3p32.pdf Title: Computational Characterization of Single-Electron Transfer Steps in Water Oxidation Subject: The presence of single-electron transfer (SET) steps in water oxidation processes catalyzed by first-row transition metal complexes has been recently recognized, but the computational characterization of this type of process is not trivial. We report a systematic theoretical study based on density functional theory (DFT) calculations on the reactivity of a specific copper complex active in water oxidation that reacts through two consecutive single-electron transfers. Both inner-sphere (through transition state location) and outer-sphere (through Marcus theory) mechanisms are analyzed. The first electron transfer is found to operate through outer-sphere, and the second one through inner-sphere. The current work proposes a scheme for the systematic study of single-electron transfer in water oxidation catalysis and beyond. Keywords: Marcus theory; DFT; single-electron transfer; water oxidation; mechanisms Author: Adiran de Aguirre, Ignacio Funes-Ardoiz and Feliu Maseras Creator: LaTeX with hyperref package Producer: pdfTeX-1.40.18 CreationDate: Fri Mar 1 10:30:21 2019 CET ModDate: Fri Mar 1 10:30:21 2019 CET Tagged: no UserProperties: no Suspects: no Form: none JavaScript: no Pages: 11 Encrypted: no Page size: 595.276 x 841.89 pts (A4) Page rot: 0 File size: 1016470 bytes Optimized: no PDF version: 1.5 name type encoding emb sub uni object ID ------------------------------------ ----------------- ---------------- --- --- --- --------- WJVNDR+URWPalladioL-Ital Type 1 Custom yes yes no 47 0 OJKNOB+URWPalladioL-Bold Type 1 Custom yes yes no 48 0 NXFYNL+URWPalladioL-Roma Type 1 Custom yes yes no 49 0 CYEKWT+VnURWPalladioL Type 1 Custom yes yes no 50 0 BDXMTO+CMSY10 Type 1 Builtin yes yes no 51 0 XQOHOC+TimesNewRomanPS-BoldItalicMT Type 1C WinAnsi yes yes no 56 0 MCBCCI+SourceSansRoman-Regular Type 1C Custom 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TrueType WinAnsi yes yes no 303 0 JLNOBH+PalatinoLinotype,Bold TrueType WinAnsi yes yes no 304 0 JLNOBI+PalatinoLinotype CID TrueType Identity-H yes yes yes 305 0 JLNOBJ+PalatinoLinotype TrueType WinAnsi yes yes no 306 0 JLNONG+TimesNewRoman CID TrueType Identity-H yes yes yes 307 0 JLOAKM+CambriaMath CID TrueType Identity-H yes yes yes 308 0 JLOCFD+Symbol Type 1C Custom yes yes yes 400 0 JLNOAG+PalatinoLinotype,Italic TrueType WinAnsi yes yes no 401 0 JLNOBH+PalatinoLinotype,Bold TrueType WinAnsi yes yes no 402 0 JLNOBI+PalatinoLinotype CID TrueType Identity-H yes yes yes 403 0 JLNOBJ+PalatinoLinotype TrueType WinAnsi yes yes no 404 0 JLNONG+TimesNewRoman CID TrueType Identity-H yes yes yes 405 0 JLOAKM+CambriaMath CID TrueType Identity-H yes yes yes 406 0 Jhove (Rel. 1.22.1, 2019-04-17) Date: 2021-03-26 02:24:25 CET RepresentationInformation: ino_a2019m3v7n3p32.pdf ReportingModule: PDF-hul, Rel. 1.12.1 (2019-04-17) LastModified: 2021-03-25 21:03:38 CET Size: 1016470 Format: PDF 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