ArticleMolecules (Basel, Switzerland)2021
Hydricity of 3d Transition Metal Complexes from Density Functional Theory: A Benchmarking Study.
Article in Molecules (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Hydride and Seek: Comparing Crystallographic Hydride Placement Techniques with an Open-Shell Cobalt Complex.ACS central science · 2026Article
- How Thermodynamic, Electronic, and Steric Factors Influence Mesitylcopper Oligomers.The journal of physical chemistry. A · 2025Article
- Computational Exploration of Stereoelectronic Relationships in Manganese-Catalyzed Hydrogenation Reactions.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Direct synthesis of partially ethoxylated branched polyethylenimine from ethanolamine.Nature communications · 2024Article
- Revealing the Catalytic Strategy of FTO.Chem catalysis · 2023Article
- Insights into the coordination chemistry of antineoplastic doxorubicin with 3d-transition metal ions ZnJournal of computer-aided molecular design · 2023Article
- Rational Design of a Facially Coordinating P,N,N Ligand for Manganese-Catalysed Enantioselective Hydrogenation of Cyclic Ketones.Angewandte Chemie (International ed. in English) · 2023Article
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Authors and funding
2 authors.
Funding
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Abstract
A range of modern density functional theory (DFT) functionals have been benchmarked against experimentally determined metal hydride bond strengths for three first-row TM hydride complexes. Geometries were found to be produced sufficiently accurately with RI-BP86-D3(PCM)/def2-SVP and further single-point calculations with PBE0-D3(PCM)/def2-TZVP were found to reproduce the experimental hydricity accurately, with a mean absolute deviation of 1.4 kcal/mol for the complexes studied.
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