Expansion of the Ligand Knowledge Base for Chelating P,P-Donor Ligands (LKB-PP)

Jesus Jover, Natalie Fey, Jeremy N. Harvey, Guy C. Lloyd-Jones, A. Guy Orpen, Gareth J. J. Owen-Smith, Paul Murray, David R. J. Hose, Robert Osborne, Mark Purdie

Research output: Contribution to journalArticlepeer-review

Abstract

We have expanded the ligand knowledge base for bidentate P,P- and P,N-donor ligands (LKB-PP, Organometallics 2008, 27, 1372-1383) by 208 ligands and introduced an additional steric descriptor (nHe(8)). This expanded knowledge base now captures information on 334 bidentate ligands and has been processed with principal component analysis (PCA) of the descriptors to produce a detailed map of bidentate ligand space, which better captures ligand variation and has been used for the analysis of ligand properties.

Original languageEnglish
Pages (from-to)5302-5306
Number of pages5
JournalOrganometallics
Volume31
Issue number15
DOIs
Publication statusPublished - 13 Aug 2012

Keywords

  • COMPUTATIONAL DESCRIPTORS
  • DONOR LIGANDS
  • BITE ANGLE
  • APPROXIMATION
  • CATALYSIS
  • ENERGY
  • BOND

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