Experimental and computational studies of the copper borate complexes [(NHC)Cu(HBEt3)] and [(NHC)Cu(HB(C6F5)3)]

Lee R. Collins; Nasir A. Rajabi; Stuart A. MacGregor; Mary F. Mahon; Michael K. Whittlesey

doi:10.1002/anie.201608081

Experimental and computational studies of the copper borate complexes [(NHC)Cu(HBEt₃)] and [(NHC)Cu(HB(C₆F₅)₃)]

Lee R. Collins, Nasir A. Rajabi, Stuart A. MacGregor, Mary F. Mahon, Michael K. Whittlesey

Department of Chemistry

Heriot-Watt University

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

30 Citations (SciVal)

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Abstract

The synthesis of the Cu-borate complexes [(6Mes)Cu(HBR₃)] featuring the unusual [HBEt₃]⁻ (5) and [HB(C₆F₅)₃]⁻ (6) ligands is described. Experimental and computational studies show both compounds feature a direct Cu–H interaction, but that while 5 is two-coordinate, 6 displays an additional, stabilizing Cu–C_ipso(C₆F₅) interaction.

Original language	English
Pages (from-to)	15539-15543
Number of pages	5
Journal	Angewandte Chemie International Edition
Volume	55
Issue number	50
Early online date	15 Nov 2016
DOIs	https://doi.org/10.1002/anie.201608081
Publication status	Published - 5 Dec 2016

Keywords

copper
DFT calculations
hydride ligand
Lewis acids
N-heterocyclic carbene

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10.1002/anie.201608081

Whittlesey_201608081_Revised_v1.PDF
This is the peer reviewed version of the following article: Dr. Lee R. Collins Nasir A. Rajabi Prof. Stuart A. Macgregor Dr. Mary F. Mahon Prof. Michael K. Whittlesey (2016) Experimental and Computational Studies of the Copper Borate Complexes [(NHC)Cu(HBEt3)] and [(NHC)Cu(HB(C6F5)3)]. Angewandte Chemie International Edition, 55(50), which has been published in final form at 10.1002/anie.201608081. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving.
Accepted author manuscript, 1.08 MB

Cite this

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title = "Experimental and computational studies of the copper borate complexes [(NHC)Cu(HBEt3)] and [(NHC)Cu(HB(C6F5)3)]",

abstract = "The synthesis of the Cu-borate complexes [(6Mes)Cu(HBR3)] featuring the unusual [HBEt3]− (5) and [HB(C6F5)3]− (6) ligands is described. Experimental and computational studies show both compounds feature a direct Cu–H interaction, but that while 5 is two-coordinate, 6 displays an additional, stabilizing Cu–Cipso(C6F5) interaction.",

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AU - Collins, Lee R.

AU - Rajabi, Nasir A.

AU - MacGregor, Stuart A.

AU - Mahon, Mary F.

AU - Whittlesey, Michael K.

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AB - The synthesis of the Cu-borate complexes [(6Mes)Cu(HBR3)] featuring the unusual [HBEt3]− (5) and [HB(C6F5)3]− (6) ligands is described. Experimental and computational studies show both compounds feature a direct Cu–H interaction, but that while 5 is two-coordinate, 6 displays an additional, stabilizing Cu–Cipso(C6F5) interaction.

KW - copper

KW - DFT calculations

KW - hydride ligand

KW - Lewis acids

KW - N-heterocyclic carbene

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ER -

Experimental and computational studies of the copper borate complexes [(NHC)Cu(HBEt₃)] and [(NHC)Cu(HB(C₆F₅)₃)]

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Michael Whittlesey

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Experimental and computational studies of the copper borate complexes [(NHC)Cu(HBEt3)] and [(NHC)Cu(HB(C6F5)3)]

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Michael Whittlesey

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Experimental and computational studies of the copper borate complexes [(NHC)Cu(HBEt₃)] and [(NHC)Cu(HB(C₆F₅)₃)]