期刊
DALTON TRANSACTIONS
卷 49, 期 24, 页码 8169-8178出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0dt01694b
关键词
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资金
- Welsh Government through the European Regional Development Fund [0853/IR/RDI053]
- Dial-a-Molecule EPSRC Grand Challenge Network under the Applying Statistical Methods to Chemistry Research call [EP/K004840/1]
- EPSRC [EP/E059376/1]
We have extended the Ligand Knowledge Base (LKB) approach to consider a broad range of bidentate ligands, varying donors, substituents and backbones, which gives rise to a diverse set of 224 ligands in a new database, LKB-bid. Using a subset of steric and electronic parameters described previously for bidentate P,P-donor ligands (LKB-PP), here this approach has been applied to a wider set of bidentate ligands, to explore how these modifications affect the properties of organometallic complexes. The resulting database has been processed with Principal Component Analysis (PCA), generating a map of ligand space which highlights the contribution of donor atoms and bridge length to the variation in ligand properties. This mapping of bidentate ligand space with DFT-calculated steric and electronic parameters has demonstrated that the properties of ligands with different donor atoms can be captured within a single computational approach, providing both an overview of ligand space and scope for the more detailed investigation and comparison of different ligand classes.
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