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Abstract
The ligand knowledge base approach has been extended to capture the properties of 108 bidentate P,P- and P,N-donor ligands. This contribution describes the design of the ligand set and a range of DFT-calculated descriptors, capturing ligand properties in a variety of chemical environments. New challenges arising from ligand conformational flexibility and donor asymmetry are discussed, and descriptors are related to other parameters, such as the ligand bite angle. A novel map of bidentate ligand space, potentially useful in catalyst design and discovery, has been derived from principal component analysis of the resulting LKB-PP descriptors. In addition, a range of multiple linear regression models have been derived for both experimental and calculated data, considering ligand bite angles in square-planar palladium complexes and ligand dissociation energies from octahedral chromium complexes, respectively. These data sets were fitted with models based on LKB descriptors to explore the transferability of descriptors to different coordination environments and to illustrate potential applications of such models in catalyst design, allowing predictions about novel or untested ligands.
Original language | English |
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Pages (from-to) | 1372-1383 |
Number of pages | 12 |
Journal | Organometallics |
Volume | 27 |
Issue number | 7 |
DOIs | |
Publication status | Published - 14 Apr 2008 |
Bibliographical note
Publisher: ASC PublishingFingerprint
Dive into the research topics of 'Computational descriptors for chelating P,P- and P,N-donor ligands'. Together they form a unique fingerprint.Projects
- 1 Finished
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DEVELOPMENT OF ORGANOMETALLIC CATALYSTS WITH A KNOWLEDGE-BASED COMPUTATIONAL APPROACH
Fey, N. (Principal Investigator)
1/10/07 → 1/10/12
Project: Research