Fey, N, Koumi, A, Malkov, AV et al. (4 more authors) (2020) Mapping the properties of bidentate ligands with calculated descriptors (LKB-bid). Dalton Transactions. d0dt01694b. ISSN 1477-9226
Abstract
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.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © The Royal Society of Chemistry 2020. This is an author produced version of an article published in Dalton Transactions. Uploaded in accordance with the publisher's self-archiving policy. |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Inorganic Chemistry (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 16 Jun 2020 13:03 |
Last Modified: | 02 Jun 2021 00:38 |
Status: | Published online |
Publisher: | Royal Society of Chemistry |
Identification Number: | 10.1039/d0dt01694b |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:161511 |