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Issue 24, 2020
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Mapping the properties of bidentate ligands with calculated descriptors (LKB-bid)

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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.

Graphical abstract: Mapping the properties of bidentate ligands with calculated descriptors (LKB-bid)

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Supplementary files

Article information


Submitted
10 May 2020
Accepted
02 Jun 2020
First published
02 Jun 2020

Dalton Trans., 2020,49, 8169-8178
Article type
Paper

Mapping the properties of bidentate ligands with calculated descriptors (LKB-bid)

N. Fey, A. Koumi, A. V. Malkov, J. D. Moseley, B. N. Nguyen, S. N. G. Tyler and C. E. Willans, Dalton Trans., 2020, 49, 8169
DOI: 10.1039/D0DT01694B

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