Aryl-NHC-group 13 trimethyl complexes: structural, stability and bonding insights

Melissa M. Wu; Arran M. Gill; Lu Yunpeng; Li Yongxin; Rakesh Ganguly; Laura Falivene; Felipe García

doi:10.1039/c6dt04448d

Aryl-NHC-group 13 trimethyl complexes: structural, stability and bonding insights

Melissa M. Wu, Arran M. Gill, Lu Yunpeng, Li Yongxin, Rakesh Ganguly, Laura Falivene, Felipe García

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Abstract

Treatment of aromatic N-substituted N-heterocyclic carbenes (NHCs) with trimethyl-gallium and -indium yielded the new Lewis acid-base adducts, IMes·GaMe3 (1), SIMes·GaMe3 (2), IPr·GaMe3 (3), SIPr·GaMe3 (4), IMes·InMe3 (5), SIMes·InMe3 (6), IPr·InMe3 (7), and SIPr·InMe3 (8), with all complexes being identified by X-ray diffraction, IR, and multinuclear NMR analyses. Complex stability was found to be largely dependent on the nature of the constituent NHC ligands. Percent buried volume (%VBur) and topographic steric map analyses were employed to quantify and elucidate the observed trends. Additionally, a detailed bond snapping energy (BSE) decomposition analysis focusing on both steric and orbital interactions of the M-NHC bond (M = Al, Ga and In) has been performed.

Original language	English (US)
Pages (from-to)	854-864
Number of pages	11
Journal	Dalton Trans.
Volume	46
Issue number	3
DOIs	https://doi.org/10.1039/c6dt04448d
State	Published - 2017

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https://repository.kaust.edu.sa/bitstream/10754/622735/1/c6dt04448d.pdf

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@article{1783d0c2e461413b9ecc8ab48d3c3b07,

title = "Aryl-NHC-group 13 trimethyl complexes: structural, stability and bonding insights",

abstract = "Treatment of aromatic N-substituted N-heterocyclic carbenes (NHCs) with trimethyl-gallium and -indium yielded the new Lewis acid-base adducts, IMes·GaMe3 (1), SIMes·GaMe3 (2), IPr·GaMe3 (3), SIPr·GaMe3 (4), IMes·InMe3 (5), SIMes·InMe3 (6), IPr·InMe3 (7), and SIPr·InMe3 (8), with all complexes being identified by X-ray diffraction, IR, and multinuclear NMR analyses. Complex stability was found to be largely dependent on the nature of the constituent NHC ligands. Percent buried volume (%VBur) and topographic steric map analyses were employed to quantify and elucidate the observed trends. Additionally, a detailed bond snapping energy (BSE) decomposition analysis focusing on both steric and orbital interactions of the M-NHC bond (M = Al, Ga and In) has been performed.",

author = "Wu, {Melissa M.} and Gill, {Arran M.} and Lu Yunpeng and Li Yongxin and Rakesh Ganguly and Laura Falivene and Felipe Garc{\'i}a",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: F. G. would like to thank NTU start-up grant (M4080552) and MOE Tier 1 grant (M4011441) for financial support. L. F. would like to thank KAUST for financial support.",

year = "2017",

doi = "10.1039/c6dt04448d",

language = "English (US)",

volume = "46",

pages = "854--864",

journal = "Dalton Trans.",

issn = "1477-9226",

publisher = "Royal Society of Chemistry",

number = "3",

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TY - JOUR

T1 - Aryl-NHC-group 13 trimethyl complexes: structural, stability and bonding insights

AU - Wu, Melissa M.

AU - Gill, Arran M.

AU - Yunpeng, Lu

AU - Yongxin, Li

AU - Ganguly, Rakesh

AU - Falivene, Laura

AU - García, Felipe

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: F. G. would like to thank NTU start-up grant (M4080552) and MOE Tier 1 grant (M4011441) for financial support. L. F. would like to thank KAUST for financial support.

PY - 2017

Y1 - 2017

N2 - Treatment of aromatic N-substituted N-heterocyclic carbenes (NHCs) with trimethyl-gallium and -indium yielded the new Lewis acid-base adducts, IMes·GaMe3 (1), SIMes·GaMe3 (2), IPr·GaMe3 (3), SIPr·GaMe3 (4), IMes·InMe3 (5), SIMes·InMe3 (6), IPr·InMe3 (7), and SIPr·InMe3 (8), with all complexes being identified by X-ray diffraction, IR, and multinuclear NMR analyses. Complex stability was found to be largely dependent on the nature of the constituent NHC ligands. Percent buried volume (%VBur) and topographic steric map analyses were employed to quantify and elucidate the observed trends. Additionally, a detailed bond snapping energy (BSE) decomposition analysis focusing on both steric and orbital interactions of the M-NHC bond (M = Al, Ga and In) has been performed.

AB - Treatment of aromatic N-substituted N-heterocyclic carbenes (NHCs) with trimethyl-gallium and -indium yielded the new Lewis acid-base adducts, IMes·GaMe3 (1), SIMes·GaMe3 (2), IPr·GaMe3 (3), SIPr·GaMe3 (4), IMes·InMe3 (5), SIMes·InMe3 (6), IPr·InMe3 (7), and SIPr·InMe3 (8), with all complexes being identified by X-ray diffraction, IR, and multinuclear NMR analyses. Complex stability was found to be largely dependent on the nature of the constituent NHC ligands. Percent buried volume (%VBur) and topographic steric map analyses were employed to quantify and elucidate the observed trends. Additionally, a detailed bond snapping energy (BSE) decomposition analysis focusing on both steric and orbital interactions of the M-NHC bond (M = Al, Ga and In) has been performed.

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U2 - 10.1039/c6dt04448d

DO - 10.1039/c6dt04448d

M3 - Article

C2 - 28001163

VL - 46

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EP - 864

JO - Dalton Trans.

JF - Dalton Trans.

SN - 1477-9226

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ER -

Aryl-NHC-group 13 trimethyl complexes: structural, stability and bonding insights

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CCDC 1477679: Experimental Crystal Structure Determination : (1,3-dimesitylimidazolidin-2-ylidene)-trimethyl-indium

CCDC 1477675: Experimental Crystal Structure Determination : (1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene)-trimethyl-indium

CCDC 1477676: Experimental Crystal Structure Determination : (1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)-trimethyl-indium

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Aryl-NHC-group 13 trimethyl complexes: structural, stability and bonding insights

Abstract

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Datasets

CCDC 1477679: Experimental Crystal Structure Determination : (1,3-dimesitylimidazolidin-2-ylidene)-trimethyl-indium

CCDC 1477675: Experimental Crystal Structure Determination : (1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene)-trimethyl-indium

CCDC 1477676: Experimental Crystal Structure Determination : (1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)-trimethyl-indium

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