ChemInform Abstract: Mechanism of Dihydrogen Cleavage by High-Valent Metal Oxo Compounds: Experimental and Computational Studies.

ChemInform ◽  
2010 ◽  
Vol 33 (1) ◽  
pp. no-no
Author(s):  
James P. Collman ◽  
LeGrande M. Slaughter ◽  
Todd A. Eberspacher ◽  
Thomas Strassner ◽  
John I. Brauman
Keyword(s):  
Computational Studies ◽  
Oxo Compounds ◽  
High Valent

Mechanism of Dihydrogen Cleavage by High-Valent Metal Oxo Compounds:  Experimental and Computational Studies

2001 ◽  
Vol 40 (24) ◽  
pp. 6272-6280 ◽  
Author(s):  
James P. Collman ◽  
LeGrande M. Slaughter ◽  
Todd A. Eberspacher ◽  
Thomas Strassner ◽  
John I. Brauman
Keyword(s):  
Computational Studies ◽  
Oxo Compounds ◽  
High Valent

Solid-state 17O NMR and computational studies of terminal transition metal oxo compounds

2012 ◽  
Vol 3 (2) ◽  
pp. 391-397 ◽  
Author(s):  
Jianfeng Zhu ◽  
Takuya Kurahashi ◽  
Hiroshi Fujii ◽  
Gang Wu
Keyword(s):  
Solid State ◽  
Transition Metal ◽  
Computational Studies ◽  
17O Nmr ◽  
Oxo Compounds

scholarly journals Computational studies of DNA base repair mechanisms by nonheme iron dioxygenases: selective epoxidation and hydroxylation pathways

2020 ◽  
Vol 49 (14) ◽  
pp. 4266-4276
Author(s):  
Reza Latifi ◽  
Jennifer L. Minnick ◽  
Matthew G. Quesne ◽  
Sam P. de Visser ◽  
Laleh Tahsini
Keyword(s):  
Nonheme Iron ◽  
Dna Bases ◽  
Dft Study ◽  
Computational Studies ◽  
Repair Enzymes ◽  
Dna Base ◽  
Repair Mechanisms ◽  
High Valent

A detailed QM/MM and DFT study into the structure and reactivity of AlkB repair enzymes with alkylated DNA bases is reported. In particular, we investigate the aliphatic hydroxylation and CC epoxidation mechanisms of the enzymes by a high-valent iron(iv)–oxo intermediate.

Molecular oxofluorides OMFn of nickel, palladium and platinum: oxyl radicals with moderate ligand field inversion

2021 ◽  
Author(s):  
Lin Li ◽  
Helmut Beckers ◽  
Tony Stüker ◽  
Tilen Lindič ◽  
Tobias Schlöder ◽  
...  
Keyword(s):  
Transition Metal ◽  
Ligand Field ◽  
Late Transition Metal ◽  
Late Transition ◽  
Oxo Compounds ◽  
High Valent ◽  
Oxygen Bond ◽  
Field Inversion ◽  
Oxo Ligands

High-valent late transition metal oxo compounds attracted attention because of their peculiar metal–oxygen bond. Their oxo ligands exhibit an electrophilic and distinct radical oxyl (O˙−) rather than the more common nucleophilic (O2−) character.

scholarly journals Hydrogen Atom Abstraction by High-Valent Fe(OH) versus Mn(OH) Porphyrinoid Complexes: Mechanistic Insights from Experimental and Computational Studies

2019 ◽  
Vol 58 (24) ◽  
pp. 16761-16770 ◽  
Author(s):  
Jan Paulo T. Zaragoza ◽  
Daniel C. Cummins ◽  
M. Qadri E. Mubarak ◽  
Maxime A. Siegler ◽  
Sam P. de Visser ◽  
...  
Keyword(s):  
Hydrogen Atom ◽  
Hydrogen Atom Abstraction ◽  
Computational Studies ◽  
High Valent

Experimental and Computational Studies of High-Valent Nickel and Palladium Complexes

2017 ◽  
Vol 36 (22) ◽  
pp. 4382-4393 ◽  
Author(s):  
Nicole M. Camasso ◽  
Allan J. Canty ◽  
Alireza Ariafard ◽  
Melanie S. Sanford
Keyword(s):  
Palladium Complexes ◽  
Computational Studies ◽  
High Valent ◽  
Nickel And Palladium Complexes

scholarly journals Comparison of two MnIVMnIV-bis-μ-oxo complexes {[MnIV(N4(6-Me-DPEN))]2(μ-O)2}2+ and {[MnIV(N4(6-Me-DPPN))]2(μ-O)2}2+

2020 ◽  
Vol 76 (7) ◽  
pp. 1042-1046
Author(s):  
Michael K. Coggins ◽  
Alexandra N. Downing ◽  
Werner Kaminsky ◽  
Julie A. Kovacs
Keyword(s):  
Oxidation State ◽  
Diethyl Ether ◽  
Octahedral Geometry ◽  
Core Motif ◽  
Butyl Hydroperoxide ◽  
Bond Lengths ◽  
Oxo Complexes ◽  
Iron Copper ◽  
Oxo Compounds ◽  
High Valent

The addition of tert-butyl hydroperoxide ( t BuOOH) to two structurally related MnII complexes containing N,N-bis(6-methyl-2-pyridylmethyl)ethane-1,2-diamine (6-Me-DPEN) and N,N-bis(6-methyl-2-pyridylmethyl)propane-1,2-diamine (6-Me-DPPN) results in the formation of high-valent bis-oxo complexes, namely di-μ-oxido-bis{[N,N-bis(6-methyl-2-pyridylmethyl)ethane-1,2-diamine]manganese(II)}(Mn—Mn) bis(tetraphenylborate) dihydrate, [Mn(C16H22N4)2O2](C24H20B)2·2H2O or {[MnIV(N4(6-Me-DPEN))]2(μ-O)2}(2BPh4)(2H2O) (1) and di-μ-oxido-bis{[N,N-bis(6-methyl-2-pyridylmethyl)propane-1,3-diamine]manganese(II)}(Mn—Mn) bis(tetraphenylborate) diethyl ether disolvate, [Mn(C17H24N4)2O2](C24H20B)2·2C4H10O or {[MnIV(N4(6-MeDPPN))]2(μ-O)2}(2BPh4)(2Et2O) (2). Complexes 1 and 2 both contain the `diamond core' motif found previously in a number of iron, copper, and manganese high-valent bis-oxo compounds. The flexibility in the propyl linker in the ligand scaffold of 2, as compared to that of the ethyl linker in 1, results in more elongated Mn—N bonds, as one would expect. The Mn—Mn distances and Mn—O bond lengths support an MnIV oxidation state assignment for the Mn ions in both 1 and 2. The angles around the Mn centers are consistent with the local pseudo-octahedral geometry.

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