Parameterization of a Dioxygen Binding Metal Site Using the MCPB.py Program

2020 ◽  
pp. 257-275
Author(s):  
Pengfei Li ◽  
Kenneth M. Merz
Keyword(s):  
Metal Site

LOCAL SYMMETRY AT THE 3d METAL SITE AND CHEMICAL ORDER IN AMORPHOUS AND CRYSTALLINE Ni1-xBx

1985 ◽  
Vol 46 (C8) ◽  
pp. C8-217-C8-221 ◽  
Author(s):  
M. Maurer ◽  
A. Mehdaoui ◽  
J. M. Friedt
Keyword(s):  
Local Symmetry ◽  
Chemical Order ◽  
Metal Site

Redox Potential - (Electronic) Structure Relationships in 18- and 17-Electron Mononitrile (or Monocarbonyl) Diphosphine Complexes of Re and Fe

2001 ◽  
Vol 66 (1) ◽  
pp. 139-154 ◽  
Author(s):  
M. Fátima C. Guedes Da Silva ◽  
Luísa M. D. R. S. Martins ◽  
João J. R. Fraústo Da Silva ◽  
Armando J. L. Pombeiro
Keyword(s):  
Cyclic Voltammetry ◽  
Electronic Structure ◽  
Binding Sites ◽  
Closed Shell ◽  
Carbonyl Complexes ◽  
Metal Centre ◽  
Pt Electrode ◽  
Metal Site ◽  
Oxidation Potentials ◽  
First Time

The organonitrile or carbonyl complexes cis-[ReCl(RCN)(dppe)2] (1) (R = 4-Et2NC6H4 (1a), 4-MeOC6H4 (1b), 4-MeC6H4 (1c), C6H5 (1d), 4-FC6H4 (1e), 4-ClC6H4 (1f), 4-O2NC6H4 (1g), 4-ClC6H4CH2 (1h), t-Bu (1i); dppe = Ph2PCH2CH2PPh2), or cis-[ReCl(CO)(dppe)2] (2), as well as trans-[FeBr(RCN)(depe)2]BF4 (3) (R = 4-MeOC6H4 (3a), 4-MeC6H4 (3b), C6H5 (3c), 4-FC6H4 (3d), 4-O2NC6H4 (3e), Me (3f), Et (3g), 4-MeOC6H4CH2 (3h); depe = Et2PCH2CH2PEt2), novel trans-[FeBr(CO)(depe)2]BF4 (4) and trans-[FeBr2(depe)2] (5) undergo, as revealed by cyclic voltammetry at a Pt-electrode and in aprotic non-aqueous medium, two consecutive reversible or partly reversible one-electron oxidations assigned as ReI → ReII → ReIII or FeII → FeIII → FeIV. The corresponding values of the oxidation potentials IE1/2ox and IIE1/2ox (waves I and II, respectively) correlate with the Pickett's and Lever's electrochemical ligand and metal site parameters. This allows to estimate these parameters for the various nitrile ligands, depe and binding sites (for the first time for a FeIII/IV couple). The electrochemical ligand parameter show dependence on the "electron-richness" of the metal centre. The values of IE1/2ox for the ReI complexes provide some supporting for a curved overall relationship with the sum of Lever's electrochemical ligand parameter. The Pickett parametrization for closed-shell complexes is extended now also to 17-electron complexes, i.e. with the 15-electron ReII and FeIII centres in cis-{[ReCl(dppe)2]}+ and trans-{FeBr(depe)2}2+, respectively.

scholarly journals Backbonding contributions to small molecule chemisorption in a metal–organic framework with open copper(i) centers

2021 ◽  
Author(s):  
Gregory M. Su ◽  
Han Wang ◽  
Brandon R. Barnett ◽  
Jeffrey R. Long ◽  
David Prendergast ◽  
...  
Keyword(s):  
Fine Structure ◽  
Small Molecule ◽  
Metal Organic Framework ◽  
X Ray ◽  
Metal Site ◽  
Absorption Fine ◽  
Metal Organic ◽  
X Ray Absorption ◽  
Organic Framework

In situ near edge X-ray absorption fine structure spectroscopy directly probes unoccupied states associated with backbonding interactions between the open metal site in a metal–organic framework and various small molecule guests.

Carbon‐Supported Single Metal Site Catalysts for Electrochemical CO 2 Reduction to CO and Beyond

Small ◽  
2021 ◽  
pp. 2005148
Author(s):  
Yuanzhi Zhu ◽  
Xiaoxuan Yang ◽  
Cheng Peng ◽  
Cameron Priest ◽  
Yi Mei ◽  
...  
Keyword(s):  
Metal Site

The role of H2 on the stability of the single-metal-site Ir1/AC catalyst for heterogeneous methanol carbonylation

2020 ◽  
Vol 381 ◽  
pp. 193-203 ◽  
Author(s):  
Siquan Feng ◽  
Xiangsong Lin ◽  
Xiangen Song ◽  
Yang Liu ◽  
Zheng Jiang ◽  
...  
Keyword(s):  
Methanol Carbonylation ◽  
Metal Site ◽  
The Stability

scholarly journals Superconductivity in CuAl2-type Co0.2Ni0.1Cu0.1Rh0.3Ir0.3Zr2 with a high-entropy-alloy transition metal site

2020 ◽  
Vol 9 (3) ◽  
pp. 141-147
Author(s):  
Yoshikazu Mizuguchi ◽  
Md. Riad Kasem ◽  
Tatsuma D. Matsuda
Keyword(s):  
Transition Metal ◽  
High Entropy Alloy ◽  
High Entropy ◽  
Metal Site
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