Theoretical Investigation on the Electronic Structure of Pentacyano(L)ferrate(II) Complexes with NO~+, NO, and NO~- Ligands. Redox Interconversion, Protonation, and Cyanide-Releasing Reactions

Mariano C.Gonzalez Lebrero; Damian A.Scherlis; Guillermina L.Estiu

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Theoretical Investigation on the Electronic Structure of Pentacyano(L)ferrate(II) Complexes with NO~+, NO, and NO~- Ligands. Redox Interconversion, Protonation, and Cyanide-Releasing Reactions

机译：NO〜+，NO和NO〜-配体的五价铁高铁（II）配合物电子结构的理论研究。氧化还原互变，质子化和氰化物释放反应

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Reaction pathways for the one- and two-electron reductions of [Fe(CN)_5NO]~(2-) have been investigated by means of a density functional theory (DFT) approach combined with the polarized continuum model (PCM) of solvation.

机译：结合密度泛函理论（DFT）方法和极化连续介质模型（PCM），研究了[Fe（CN）_5NO]〜（2-）的单电子和二电子还原的反应途径。

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《Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics 》 |2001年第17期| 共7页
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Mariano C.Gonzalez Lebrero; Damian A.Scherlis; Guillermina L.Estiu;
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1. Theoretical Investigation on the Electronic Structure of Pentacyano(L)ferrate(II) Complexes with NO~+, NO, and NO~- Ligands. Redox Interconversion, Protonation, and Cyanide-Releasing Reactions [J] . Mariano C.Gonzalez Lebrero, Damian A.Scherlis, Guillermina L.Estiu Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 2001 ,第17期

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Theoretical Investigation on the Electronic Structure of Pentacyano(L)ferrate(II) Complexes with NO~+, NO, and NO~- Ligands. Redox Interconversion, Protonation, and Cyanide-Releasing Reactions

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