Tris(pyrazolyl)phosphine oxide and Tris(triazolyl)phosphine oxide scorpion ligands

Cornelis G.J. Tazelaar; Volodymyr Lyaskovskyy; Ilana M. Van Doorn; Xander Schaapkens; Martin Lutz; Andreas W. Ehlers; J. Chris Slootweg; Koop Lammertsma

doi:10.1002/ejic.201301352

Tris(pyrazolyl)phosphine oxide and Tris(triazolyl)phosphine oxide scorpion ligands

Cornelis G.J. Tazelaar
, Volodymyr Lyaskovskyy
, Ilana M. Van Doorn
, Xander Schaapkens
, Martin Lutz
, Andreas W. Ehlers
, J. Chris Slootweg
, Koop Lammertsma

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

12 Citations (Scopus)

Abstract

DFT calculations were performed on copper(I) complexes of neutral scorpion ligands based on either pyrazolyl (Pz) or triazolyl (Tz) rings with both methane and phosphine oxide apexes, that is, HC(Pz)₃, OP(Pz)₃, HC(Tz)₃, and OP(Tz)₃. The analyses reveal that all four ligands have similar donor properties and that their differences are easily compensated by the proper choice of substituents. This computational study strongly suggests that the readily synthesizable neutral phosphine oxide capped scorpion ligands should have broad applicability. Experimentally, the two OP-capped ligands act differently on copper(I) complexation. With OP(Tz) ₃, a crystallographically characterized dimeric tris(triazolyl) phosphine oxide based copper(I) complex was obtained, whereas instead a monomer was reported for OP(Pz)₃.

Original language	English
Pages (from-to)	1836-1842
Number of pages	7
Journal	European Journal of Inorganic Chemistry
Issue number	10
DOIs	https://doi.org/10.1002/ejic.201301352
Publication status	Published - Apr 2014
Externally published	Yes

Keywords

Copper
Density functional calculations
Transition metals
Tridentate ligands
Tripodal ligands

ASJC Scopus subject areas

Inorganic Chemistry

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10.1002/ejic.201301352

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@article{19867e2c3cd443ee912b46178630d919,

title = "Tris(pyrazolyl)phosphine oxide and Tris(triazolyl)phosphine oxide scorpion ligands",

abstract = "DFT calculations were performed on copper(I) complexes of neutral scorpion ligands based on either pyrazolyl (Pz) or triazolyl (Tz) rings with both methane and phosphine oxide apexes, that is, HC(Pz)3, OP(Pz)3, HC(Tz)3, and OP(Tz)3. The analyses reveal that all four ligands have similar donor properties and that their differences are easily compensated by the proper choice of substituents. This computational study strongly suggests that the readily synthesizable neutral phosphine oxide capped scorpion ligands should have broad applicability. Experimentally, the two OP-capped ligands act differently on copper(I) complexation. With OP(Tz) 3, a crystallographically characterized dimeric tris(triazolyl) phosphine oxide based copper(I) complex was obtained, whereas instead a monomer was reported for OP(Pz)3.",

keywords = "Copper, Density functional calculations, Transition metals, Tridentate ligands, Tripodal ligands",

author = "Tazelaar, \{Cornelis G.J.\} and Volodymyr Lyaskovskyy and \{Van Doorn\}, \{Ilana M.\} and Xander Schaapkens and Martin Lutz and Ehlers, \{Andreas W.\} and Slootweg, \{J. Chris\} and Koop Lammertsma",

year = "2014",

month = apr,

doi = "10.1002/ejic.201301352",

language = "English",

pages = "1836--1842",

journal = "European Journal of Inorganic Chemistry",

issn = "1434-1948",

publisher = "Wiley-VCH Verlag",

number = "10",

}

TY - JOUR

T1 - Tris(pyrazolyl)phosphine oxide and Tris(triazolyl)phosphine oxide scorpion ligands

AU - Tazelaar, Cornelis G.J.

AU - Lyaskovskyy, Volodymyr

AU - Van Doorn, Ilana M.

AU - Schaapkens, Xander

AU - Lutz, Martin

AU - Ehlers, Andreas W.

AU - Slootweg, J. Chris

AU - Lammertsma, Koop

PY - 2014/4

Y1 - 2014/4

N2 - DFT calculations were performed on copper(I) complexes of neutral scorpion ligands based on either pyrazolyl (Pz) or triazolyl (Tz) rings with both methane and phosphine oxide apexes, that is, HC(Pz)3, OP(Pz)3, HC(Tz)3, and OP(Tz)3. The analyses reveal that all four ligands have similar donor properties and that their differences are easily compensated by the proper choice of substituents. This computational study strongly suggests that the readily synthesizable neutral phosphine oxide capped scorpion ligands should have broad applicability. Experimentally, the two OP-capped ligands act differently on copper(I) complexation. With OP(Tz) 3, a crystallographically characterized dimeric tris(triazolyl) phosphine oxide based copper(I) complex was obtained, whereas instead a monomer was reported for OP(Pz)3.

AB - DFT calculations were performed on copper(I) complexes of neutral scorpion ligands based on either pyrazolyl (Pz) or triazolyl (Tz) rings with both methane and phosphine oxide apexes, that is, HC(Pz)3, OP(Pz)3, HC(Tz)3, and OP(Tz)3. The analyses reveal that all four ligands have similar donor properties and that their differences are easily compensated by the proper choice of substituents. This computational study strongly suggests that the readily synthesizable neutral phosphine oxide capped scorpion ligands should have broad applicability. Experimentally, the two OP-capped ligands act differently on copper(I) complexation. With OP(Tz) 3, a crystallographically characterized dimeric tris(triazolyl) phosphine oxide based copper(I) complex was obtained, whereas instead a monomer was reported for OP(Pz)3.

KW - Copper

KW - Density functional calculations

KW - Transition metals

KW - Tridentate ligands

KW - Tripodal ligands

UR - https://www.scopus.com/pages/publications/84897466524

U2 - 10.1002/ejic.201301352

DO - 10.1002/ejic.201301352

M3 - Article

AN - SCOPUS:84897466524

SN - 1434-1948

SP - 1836

EP - 1842

JO - European Journal of Inorganic Chemistry

JF - European Journal of Inorganic Chemistry

IS - 10

ER -

Tris(pyrazolyl)phosphine oxide and Tris(triazolyl)phosphine oxide scorpion ligands

Abstract

Keywords

ASJC Scopus subject areas

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