An Experimental and Theoretical Study of the Structures and Properties of [CDPMe-Ni(CO)3] and [Ni2(CO)4(µ2-CO)(µ2-CDPMe)]

Kimon Flosdorf; Dandan Jiang; Lili Zhao; Bernhard Neumüller; Gernot Frenking; Istemi Kuzu

doi:10.1002/ejic.201900806

An Experimental and Theoretical Study of the Structures and Properties of [CDP^Me-Ni(CO)₃] and [Ni₂(CO)₄(µ²-CO)(µ²-CDP^Me)]

Kimon Flosdorf, Dandan Jiang, Lili Zhao, Bernhard Neumüller, Gernot Frenking, Istemi Kuzu

School of Chemistry and Moleculai Engineering

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

13 Scopus citations

Abstract

The reaction of sym-dimethyltetraphenyl carbodiphosphorane (CDP^Me) with [Ni(CO)₄] under standard conditions yields the CDP^Me- and carbon monoxide-bridged dinickel pentacarbonyl complex [Ni₂(CO)₄(µ²-CO)(µ²-CDP^Me)] (2). However, under an atmosphere of CO_(g), reaction of [Ni(CO)₄] with CDP^Me gives the primal target complex [CDP^Me-Ni(CO)₃] (3). The complexes were examined in solution (ESI-MS, NMR) and in the solid state (IR, X-ray diffraction analysis). The resulting Tolman electronic parameter (TEP) and percentage buried volume value (%V_bur) of CDP^Me are presented and compared with hexaphenyl carbodiphosphorane (CDP^Ph). DFT calculations were performed to analyze the bonding situation in complexes 2 and 3.

Original language	English
Pages (from-to)	4546-4554
Number of pages	9
Journal	European Journal of Inorganic Chemistry
Volume	2019
Issue number	42
DOIs	https://doi.org/10.1002/ejic.201900806
State	Published - 14 Nov 2019

Keywords

Carbodiphosphoranes
Carbonyl
Density functional calculations
Nickel

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title = "An Experimental and Theoretical Study of the Structures and Properties of [CDPMe-Ni(CO)3] and [Ni2(CO)4(µ2-CO)(µ2-CDPMe)]",

abstract = "The reaction of sym-dimethyltetraphenyl carbodiphosphorane (CDPMe) with [Ni(CO)4] under standard conditions yields the CDPMe- and carbon monoxide-bridged dinickel pentacarbonyl complex [Ni2(CO)4(µ2-CO)(µ2-CDPMe)] (2). However, under an atmosphere of CO(g), reaction of [Ni(CO)4] with CDPMe gives the primal target complex [CDPMe-Ni(CO)3] (3). The complexes were examined in solution (ESI-MS, NMR) and in the solid state (IR, X-ray diffraction analysis). The resulting Tolman electronic parameter (TEP) and percentage buried volume value (%Vbur) of CDPMe are presented and compared with hexaphenyl carbodiphosphorane (CDPPh). DFT calculations were performed to analyze the bonding situation in complexes 2 and 3.",

keywords = "Carbodiphosphoranes, Carbonyl, Density functional calculations, Nickel",

author = "Kimon Flosdorf and Dandan Jiang and Lili Zhao and Bernhard Neum{\"u}ller and Gernot Frenking and Istemi Kuzu",

note = "Publisher Copyright: {\textcopyright} 2019 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.",

year = "2019",

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T1 - An Experimental and Theoretical Study of the Structures and Properties of [CDPMe-Ni(CO)3] and [Ni2(CO)4(µ2-CO)(µ2-CDPMe)]

AU - Flosdorf, Kimon

AU - Jiang, Dandan

AU - Zhao, Lili

AU - Neumüller, Bernhard

AU - Frenking, Gernot

AU - Kuzu, Istemi

PY - 2019/11/14

Y1 - 2019/11/14

N2 - The reaction of sym-dimethyltetraphenyl carbodiphosphorane (CDPMe) with [Ni(CO)4] under standard conditions yields the CDPMe- and carbon monoxide-bridged dinickel pentacarbonyl complex [Ni2(CO)4(µ2-CO)(µ2-CDPMe)] (2). However, under an atmosphere of CO(g), reaction of [Ni(CO)4] with CDPMe gives the primal target complex [CDPMe-Ni(CO)3] (3). The complexes were examined in solution (ESI-MS, NMR) and in the solid state (IR, X-ray diffraction analysis). The resulting Tolman electronic parameter (TEP) and percentage buried volume value (%Vbur) of CDPMe are presented and compared with hexaphenyl carbodiphosphorane (CDPPh). DFT calculations were performed to analyze the bonding situation in complexes 2 and 3.

AB - The reaction of sym-dimethyltetraphenyl carbodiphosphorane (CDPMe) with [Ni(CO)4] under standard conditions yields the CDPMe- and carbon monoxide-bridged dinickel pentacarbonyl complex [Ni2(CO)4(µ2-CO)(µ2-CDPMe)] (2). However, under an atmosphere of CO(g), reaction of [Ni(CO)4] with CDPMe gives the primal target complex [CDPMe-Ni(CO)3] (3). The complexes were examined in solution (ESI-MS, NMR) and in the solid state (IR, X-ray diffraction analysis). The resulting Tolman electronic parameter (TEP) and percentage buried volume value (%Vbur) of CDPMe are presented and compared with hexaphenyl carbodiphosphorane (CDPPh). DFT calculations were performed to analyze the bonding situation in complexes 2 and 3.

KW - Carbodiphosphoranes

KW - Carbonyl

KW - Density functional calculations

KW - Nickel

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U2 - 10.1002/ejic.201900806

DO - 10.1002/ejic.201900806

M3 - 文章

AN - SCOPUS:85074802385

SN - 1434-1948

VL - 2019

SP - 4546

EP - 4554

JO - European Journal of Inorganic Chemistry

JF - European Journal of Inorganic Chemistry

IS - 42

ER -

An Experimental and Theoretical Study of the Structures and Properties of [CDP^Me-Ni(CO)₃] and [Ni₂(CO)₄(µ²-CO)(µ²-CDP^Me)]

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