Computational discovery of transition-metal complexes: from high-throughput screening to machine learning

A Nandy, C Duan, MG Taylor, F Liu, AH Steeves… - Chemical …, 2021 - ACS Publications
Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

Study of electrocatalytic properties of metal–organic framework PCN-223 for the oxygen reduction reaction

PM Usov, B Huffman, CC Epley… - … applied materials & …, 2017 - ACS Publications
A highly robust metal–organic framework (MOF) constructed from Zr6 oxo clusters and Fe
(III) porphyrin linkers, PCN-223-Fe was investigated as a heterogeneous catalyst for oxygen …

Electrocatalytic oxygen reduction by iron tetra-arylporphyrins bearing pendant proton relays

CT Carver, BD Matson, JM Mayer - Journal of the American …, 2012 - ACS Publications
Iron (III) meso-tetra (2-carboxyphenyl) porphine chloride (1) was investigated as a soluble
electrocatalyst for the oxygen reduction reaction (ORR) in acetonitrile with [H (DMF)+] OTf …

Mechanism of catalytic oxygenation of alkanes by halogenated iron porphyrins

MW Grinstaff, MG Hill, JA Labinger, HB Gray - Science, 1994 - science.org
Halogenation of an iron porphyrin causes severe saddling of the macrocyclic structure and a
large positive shift in the iron (III)/(II) redox couple. Although perhalogenated iron (II) …

Synthesis and characterization of germanium, tin, phosphorus, iron, and rhodium complexes of tris (pentafluorophenyl) corrole, and the utilization of the iron and …

L Simkhovich, A Mahammed… - … –A European Journal, 2001 - Wiley Online Library
Abstract The germanium (iv), tin (iv), and phosphorus (v) complexes of tris
(pentafluorophenyl) corrole were prepared and investigated by electrochemistry for …

Relationship among redox potentials, proton dissociation constants of pyrrolic nitrogens, and in vivo and in vitro superoxide dismutating activities of manganese (III) …

I Batinić-Haberle, I Spasojević, P Hambright… - Inorganic …, 1999 - ACS Publications
The log k cat values for the dismutation of O2•-by a series of monohydroxoiron (III) and
aquamanganese (III) porphyrins, including ortho, meta, and para isomers of 5, 10, 15, 20 …

Substituent effects in iron porphyrin catalysts for the hydrogen evolution reaction

N Heppe, C Gallenkamp, S Paul… - … A European Journal, 2023 - Wiley Online Library
For a future hydrogen economy, non‐precious metal catalysts for the water splitting
reactions are needed that can be implemented on a global scale. Metal‐nitrogen‐carbon …

Quick and Easy Method to Dramatically Improve the Electrochemical CO2 Reduction Activity of an Iron Porphyrin Complex

K Kosugi, M Kondo, S Masaoka - … Chemie International Edition, 2021 - Wiley Online Library
The development of artificial molecular catalysts for CO2 reduction is the key to solving
energy and environmental problems. Although chemical modifications can generally …

Light-controlled switching of the spin state of iron (III)

S Shankar, M Peters, K Steinborn, B Krahwinkel… - Nature …, 2018 - nature.com
Controlled switching of the spin state of transition metal ions, particularly of FeII and FeIII, is
a prerequisite to achieve selectivity, efficiency, and catalysis in a number of metalloenzymes …

Valence-tautomerism in high-valent iron and manganese porphyrins

R Weiss, V Bulach, A Gold, J Terner… - JBIC Journal of Biological …, 2001 - Springer
Iron and manganese hemes are" high-valent" when the valence state of the metal exceeds
III. Redox chemistry of the high valent metal complexes involves redistribution of holes and …