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

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

Content Provider	Royal Society of Chemistry (RSC)
Author	Fey, Natalie McMullin, Claire L. Harvey, Jeremy N. Haddow, Mairi F. Orpen, A. Guy
Copyright Year	2009
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.
Starting Page	8183
Ending Page	8196
Page Count	14
File Format	HTM / HTML PDF
ISSN	14779226
Volume Number	0
Issue Number	39
Journal	Dalton Transactions
DOI	10.1039/b909229c
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Fischer Schrock Ligand Transition metal Carbene Denticity Principal component analysis Linear regression
Content Type	Text
Resource Type	Article
Subject	Inorganic Chemistry

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

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