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

doi:10.1021/om300312t

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

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract / Description of output

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 language	English
Pages (from-to)	5302-5306
Number of pages	5
Journal	Organometallics
Volume	31
Issue number	15
DOIs	https://doi.org/10.1021/om300312t
Publication status	Published - 13 Aug 2012

Keywords / Materials (for Non-textual outputs)

COMPUTATIONAL DESCRIPTORS
DONOR LIGANDS
BITE ANGLE
APPROXIMATION
CATALYSIS
ENERGY
BOND

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10.1021/om300312t

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@article{076e94f5e4344897bd39f215e17d8eb9,

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

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.",

keywords = "COMPUTATIONAL DESCRIPTORS, DONOR LIGANDS, BITE ANGLE, APPROXIMATION, CATALYSIS, ENERGY, BOND",

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

year = "2012",

month = aug,

day = "13",

doi = "10.1021/om300312t",

language = "English",

volume = "31",

pages = "5302--5306",

journal = "Organometallics",

issn = "0276-7333",

publisher = "American Chemical Society",

number = "15",

}

TY - JOUR

T1 - Expansion of the Ligand Knowledge Base for Chelating P,P-Donor Ligands (LKB-PP)

AU - Jover, Jesus

AU - Fey, Natalie

AU - Harvey, Jeremy N.

AU - Lloyd-Jones, Guy C.

AU - Orpen, A. Guy

AU - Owen-Smith, Gareth J. J.

AU - Murray, Paul

AU - Hose, David R. J.

AU - Osborne, Robert

AU - Purdie, Mark

PY - 2012/8/13

Y1 - 2012/8/13

N2 - 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.

AB - 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.

KW - COMPUTATIONAL DESCRIPTORS

KW - DONOR LIGANDS

KW - BITE ANGLE

KW - APPROXIMATION

KW - CATALYSIS

KW - ENERGY

KW - BOND

U2 - 10.1021/om300312t

DO - 10.1021/om300312t

M3 - Article

SN - 0276-7333

VL - 31

SP - 5302

EP - 5306

JO - Organometallics

JF - Organometallics

IS - 15

ER -

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

Abstract / Description of output

Keywords / Materials (for Non-textual outputs)

Access to Document

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