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

journal contribution
posted on 12.06.2020 by Natalie Fey, Alexander Koumi, Andrei Malkov, Jonathan D Moseley, Bao N Nguyen, Simon NG Tyler, Charlotte E Willans

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

Funding

Dial-a-Molecule EPSRC Grand Challenge Network funded under the “Applying Statistical Methods to Chemistry Research” call (EP/K004840/1)

Advanced Research Fellowship (EP/E059376/1)

History

School

  • Science

Department

  • Chemistry

Published in

Dalton Transactions

Volume

49

Issue

24

Pages

8169 - 8178

Publisher

Royal Society of Chemistry (RSC)

Version

AM (Accepted Manuscript)

Rights holder

© Royal Society of Chemistry

Publisher statement

This paper was accepted for publication in the journal Dalton Transactions and the definitive published version is available at https://doi.org/10.1039/d0dt01694b

Acceptance date

02/06/2020

Publication date

2020-06-02

Copyright date

2020

ISSN

1477-9226

eISSN

1477-9234

Language

en

Depositor

Prof Andrei Malkov Deposit date: 11 June 2020

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