A5028645770- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Magnetism in coordination complexes
- CO2 Reduction Techniques and Catalysts
- Porphyrin and Phthalocyanine Chemistry
- Metal-Catalyzed Oxygenation Mechanisms
- Process Optimization and Integration
- Advanced Control Systems Optimization
- Organometallic Complex Synthesis and Catalysis
- Carbon dioxide utilization in catalysis
- Advanced Data Processing Techniques
- Fluorine in Organic Chemistry
- Advanced Photocatalysis Techniques
- Advanced Chemical Physics Studies
- Electrocatalysts for Energy Conversion
- Sulfur-Based Synthesis Techniques
- Catalysis and Oxidation Reactions
- Ammonia Synthesis and Nitrogen Reduction
- Metal complexes synthesis and properties
AstraZeneca (United Kingdom)
2023-2025
Max Planck Institute for Chemical Energy Conversion
2017-2023
Max-Planck-Institut für Kohlenforschung
2019-2023
Iron porphyrins can act as potent electrocatalysts for CO2 functionalization. The catalytically active species has been proposed to be a formal Fe(0) porphyrin complex, [Fe(TPP)]2- (TPP = tetraphenylporphyrin), generated by two-electron reduction of [FeII(TPP)]. Our combined spectroscopic and computational investigations reveal that the is ligand-centered best formulated an intermediate-spin Fe(II) center antiferromagnetically coupled diradical anion, yielding overall singlet ground state....
This computational study elucidates the role played by ligand non-innocence in CO 2 reduction on basis of analyses electronic structure evolution highly efficient iron-tetraphenylporphyrin and ten other transition metal complexes, all bearing non-innocent ligands.
Aqueous liquid-liquid extractions are crucial for purifying compounds and removing impurities in the pharmaceutical industry. However, extensive solvent space involved such operations highlights need an informed approach selection. We present a digital tool designed to leverage data-driven experimentation enhance process efficiency sustainability, aligning with industry trends towards digitalisation. It allows users input various parameters, retrieve relevant data, visualise extraction...
Previously, we reported the synthesis of Ti[N(o-(NCH2P(iPr)2)C6H4)3] and Fe–Ti complex, FeTi[N(o-(NCH2P(iPr)2)C6H4)3], abbreviated as TiL (1), FeTiL (2), respectively. Herein, describe characterization complete redox families monometallic Ti compounds. Cyclic voltammetry studies on reveal both reduction oxidation processes at −2.16 −1.36 V (versus Fc/Fc+), Two isostructural members, [FeTiL]+ [FeTiL]− (2ox 2red, respectively) were synthesized characterized, along with BrFeTiL (2-Br) [TiL]+...
Iron porphyrins exhibit unrivalled catalytic activity for electrochemical CO2-to-CO conversion. Despite intensive experimental and computational studies in the last 4 decades, exact nature of prototypical square-planar [FeII(TPP)] complex (1; TPP2– = tetraphenylporphyrinate dianion) remained highly debated. Specifically, its intermediate-spin (S 1) ground state was contradictorily assigned to either a nondegenerate 3A2g with (dxy)2(dz2)2(dxz,yz)2 configuration or degenerate 3Egθ...
Crystallographic, spectroscopic, and computational studies on diiron( ii ) hydride complexes reveal rapid motions that cause major changes in the electronic structures of iron sites.
High-valent iron species have been implicated as key intermediates in catalytic oxidation reactions, both biological and synthetic systems. Many heteroleptic Fe(IV) complexes now prepared characterized, especially using strongly π-donating oxo, imido, or nitrido ligands. On the other hand, homoleptic examples are scarce. Herein, we investigate redox chemistry of dianonic tris-skatylmethylphosphonium (TSMP2-) scorpionate ligand. One-electron tetrahedral, bis-ligated [(TSMP)2FeII]2- leads to...
We report the development of a nickel-catalyzed, photoredox-based approach for (trifluoromethyl)thiolation alkenyl iodides to access diverse and biologically relevant sulfides under mild air-tolerant conditions.
This short review summarizes examples of many homogeneous non-noble catalysts for CO2-to-CO reduction and compares their feasible mechanisms. The focus is to show that elucidating the electronic structure catalytic system likely provides better understanding reaction mechanism product selectivity.