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Origin of Unprecedented Formation and Reactivity of FeIV═O Species via Oxygen Activation: Role of Noncovalent Interactions and Magnetic Coupling
Emulating the capabilities of the soluble methane monooxygenase (sMMO) enzymes, which
effortlessly activate oxygen at diiron (II) centers to form a reactive diiron (IV) intermediate Q …
effortlessly activate oxygen at diiron (II) centers to form a reactive diiron (IV) intermediate Q …
DFT and TDDFT exploration on electronic transitions and bonding aspect of DPA and PTDC ligated transition metal complexes
Context In this study, we have investigated the structure, reactivity, bonding, and electronic
transitions of DPA and PDTC along with their Ni-Zn complexes using DFT/TD-DFT methods …
transitions of DPA and PDTC along with their Ni-Zn complexes using DFT/TD-DFT methods …
Ligand-Field Directed Electronic Effects in Heterogenized Bifunctional Co (II) Molecular Clusters Accomplish Efficient Overall Water Splitting
We demonstrate a hitherto unknown approach of employing cobalt organophosphate D4R
cage-clusters,[(RO) PO3Co (L)] 4 (1–4) and [nBu4N][F@{(RO) PO3Co (L)} 4],(1F–4F), where …
cage-clusters,[(RO) PO3Co (L)] 4 (1–4) and [nBu4N][F@{(RO) PO3Co (L)} 4],(1F–4F), where …
Theoretical exploration on structures, bonding aspects and molecular docking of α-aminophosphonate ligated copper complexes against SARS-CoV-2 proteases
Recent years have witnessed a growing interest in the biological activity of metal complexes
of α-aminophosphonates. Here for the first time, a detailed DFT study on five α …
of α-aminophosphonates. Here for the first time, a detailed DFT study on five α …
Effect of the ligand backbone on the reactivity and mechanistic paradigm of non‐heme iron (IV)‐oxo during olefin epoxidation
The oxygen atom transfer (OAT) reactivity of the non‐heme [FeIV (2PyN2Q)(O)] 2+(2)
containing the sterically bulky quinoline‐pyridine pentadentate ligand (2PyN2Q) has been …
containing the sterically bulky quinoline‐pyridine pentadentate ligand (2PyN2Q) has been …
Axial vs. Equatorial Ligand Rivalry in Controlling the Reactivity of Iron (IV)‐Oxo Species: Single‐State vs. Two‐State Reactivity
High‐valent iron‐oxo species are known for their very high reactivity, and this aspect has
been studied in detail over the years. The role of axial ligands in fine‐tuning the reactivity of …
been studied in detail over the years. The role of axial ligands in fine‐tuning the reactivity of …
How to identify a smoker: a salient crystallographic approach to detect thiocyanate content
There is an increasing demand for monitoring environmental pollutants and the control
requires new sensing materials with better sensitivity, selectivity and reliability. In this study …
requires new sensing materials with better sensitivity, selectivity and reliability. In this study …
Concerted Proton–Electron Transfer Reactivity at a Multimetallic Co4O4 Cubane Cluster
High-valent oxocobalt (IV) species have been invoked as key intermediates in oxidative
catalysis, but investigations into the chemistry of proton-coupled redox reactions of such …
catalysis, but investigations into the chemistry of proton-coupled redox reactions of such …
Electronic structures, bonding aspects and spectroscopic parameters of homo/hetero valent bridged dinuclear transition metal complexes
Bridged dinuclear metal complexes have fascinated scientists worldwide, and remarkable
success has been achieved to unravel the electronic structures, structure–function …
success has been achieved to unravel the electronic structures, structure–function …
Mechanistic Insights into the Oxygen Atom Transfer Reactions by Nonheme Manganese Complex: A Computational Case Study on the Comparative Oxidative Ability …
Understanding the comparative oxidative abilities of high-valent metal-oxo/hydroxo/
hydroperoxo species holds the key to robust biomimic catalysts that perform desired organic …
hydroperoxo species holds the key to robust biomimic catalysts that perform desired organic …