Issue 39, 2009

A ligand knowledge base for carbenes (LKB-C): maps of ligand space

Abstract

We describe the development of a ligand knowledge base designed to capture the properties of C-donor ligands coordinating to transition metal centres, LKB-C. This knowledge base has been developed to describe both singlet (Arduengo and Fischer) and triplet (Schrock) carbenes, as well as related neutral monodentate C-donor ligands. The descriptors evaluated and used have been derived from a range of coordination environments to maximise their transferability and hence utility for the investigation of such ligands. These descriptors have been analysed with different statistical approaches, both individually to determine their chemical context, and collectively by principal component analysis thereby allowing the derivation of maps of ligand space for different ligand sets. The utility of such maps for investigating ligand similarity and identification of target areas for future ligand designs has been discussed. In addition, linear regression models have been fitted for the prediction of a calculated response variable, highlighting further potential applications of such a knowledge base.

Graphical abstract: A ligand knowledge base for carbenes (LKB-C): maps of ligand space

Supplementary files

Article information

Article type
Paper
Submitted
11 May 2009
Accepted
06 Jul 2009
First published
14 Aug 2009

Dalton Trans., 2009, 8183-8196

A ligand knowledge base for carbenes (LKB-C): maps of ligand space

N. Fey, M. F. Haddow, J. N. Harvey, C. L. McMullin and A. G. Orpen, Dalton Trans., 2009, 8183 DOI: 10.1039/B909229C

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