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 …

In Situ UV–Vis–NIR Absorption Spectroscopy and Catalysis

ML Bols, J Ma, F Rammal, D Plessers, X Wu… - Chemical …, 2024 - ACS Publications
This review highlights in situ UV–vis–NIR range absorption spectroscopy in catalysis. A
variety of experimental techniques identifying reaction mechanisms, kinetics, and structural …

The effect of ligand design on metal ion spin state—lessons from spin crossover complexes

MA Halcrow - Crystals, 2016 - mdpi.com
The relationship between chemical structure and spin state in a transition metal complex has
an important bearing on mechanistic bioinorganic chemistry, catalysis by base metals, and …

Widening the window of spin-crossover temperatures in bis (formazanate) iron (II) complexes via steric and noncovalent interactions

F Milocco, F de Vries, HS Siebe, S Engbers… - Inorganic …, 2021 - ACS Publications
Bis (formazanate) iron (II) complexes undergo a thermally induced S= 0 to S= 2 spin
transition in solution. Here we present a study of how steric effects and π-stacking …

Cobalt and vanadium trimetaphosphate polyanions: synthesis, characterization, and electrochemical evaluation for non-aqueous redox-flow battery applications

JM Stauber, S Zhang, N Gvozdik, Y Jiang… - Journal of the …, 2018 - ACS Publications
An electrochemical cell consisting of cobalt ([CoII/III (P3O9) 2] 4–/3–) and vanadium ([VIII/II
(P3O9) 2] 3–/4–) bistrimetaphosphate complexes as catholyte and anolyte species …

Electronic control of spin-crossover properties in four-coordinate bis (formazanate) iron (II) complexes

F Milocco, F De Vries, IMA Bartels… - Journal of the …, 2020 - ACS Publications
The transition between spin states in d-block metal complexes has important ramifications
for their structure and reactivity, with applications ranging from information storage materials …

Selective Pathway toward Heteroleptic Spin-Crossover Iron(II) Complexes with Pyridine-Based N-Donor Ligands

I Nikovskiy, DY Aleshin, VV Novikov… - Inorganic …, 2022 - ACS Publications
A new synthetic pathway is devised to selectively produce previously elusive heteroleptic
iron (II) complexes of terpyridine and N, N′-disubstituted bis (pyrazol-3-yl) pyridines that …

Probing Spin Crossover in a Solution by Paramagnetic NMR Spectroscopy

AA Pavlov, GL Denisov, MA Kiskin… - Inorganic …, 2017 - ACS Publications
Spin transitions in spin-crossover compounds are now routinely studied in the solid state by
magnetometry; however, only a few methods exist for studies in solution. The currently used …

Structure and Reactivity of a High-Spin, Nonheme Iron (III)-Superoxo Complex Supported by Phosphinimide Ligands

C Winslow, HB Lee, MJ Field, SJ Teat… - Journal of the American …, 2021 - ACS Publications
Nonheme iron oxygenases utilize dioxygen to accomplish challenging chemical oxidations.
A further understanding of the Fe–O2 intermediates implicated in these processes is …

In Situ NMR Search for Spin-Crossover in Heteroleptic Cobalt(II) Complexes

Y Pankratova, D Aleshin, I Nikovskiy… - Inorganic …, 2020 - ACS Publications
Here we report the first successful attempt to identify spin-crossover compounds in solutions
of metal complexes produced by mixing different ligands and an appropriate metal salt by …