Setting P-Donor Ligands into Context: An Application of the Ligand Knowledge Base (LKB) Approach

GRAPHICAL ABSTRACT

Abstract

The properties of 13 monodentate P-donor ligands not previously characterized in the Ligand Knowledge Base (LKB) approach have been determined computationally, allowing their addition to the LKB-P map of ligand space.¹ Consideration of ligand positions and close neighbors in ligand space can help to establish a chemical context and hence guide their application to organometallic catalysis. Here we demonstrate this potential application of the LKB-P map and discuss known and likely applications of these ligands.

Keywords:

• P-donor ligands
• structure-property relationships
• computational chemistry
• organometallic chemistry
• homogeneous catalysis