Regression analysis of properties of [Au(IPr)(CHR2)] complexes

Richard M P Veenboer; Luis Miguel Azofra; Danila Gasperini; Alba Collado; David B Cordes; Alexandra M Z Slawin; Luigi Cavallo; Steven P Nolan

doi:10.1039/c9dt00841a

Regression analysis of properties of [Au(IPr)(CHR2)] complexes

Richard M P Veenboer, Luis Miguel Azofra, Danila Gasperini, Alba Collado, David B Cordes, Alexandra M Z Slawin, Luigi Cavallo, Steven P Nolan

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

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Abstract

New [Au(IPr)(CHR2)] complexes have been synthesised through protonolysis reactions of [Au(IPr)(OH)] with moderately acidic substrates, CH2R2. An array of spectroscopic (IR and NMR), structural (X-ray), electronic (DFT) and experimental (reactivity) parameters was collected to quantify the variation in stereoelectronic properties of these new and previously reported [Au(IPr)(CHR2)] complexes. Variation of the R substituents on the carbanion ligands (CHR2-) was found to have a crucial impact on parameters characterising the resulting gold complexes. A regression analysis of both experimental and modelled parameters, guided by network analysis techniques, produced linear models that supported trends within the [Au(IPr)(CHR2)] complexes.

Original language	English (US)
Pages (from-to)	7693-7703
Number of pages	11
Journal	Dalton Transactions
Volume	48
Issue number	22
DOIs	https://doi.org/10.1039/c9dt00841a
State	Published - 2019

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10.1039/c9dt00841a

https://repository.kaust.edu.sa/bitstream/10754/652814/1/R1-MS.pdf

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@article{22f36065093e4baa80d9e01d8eaa3455,

title = "Regression analysis of properties of [Au(IPr)(CHR2)] complexes",

abstract = "New [Au(IPr)(CHR2)] complexes have been synthesised through protonolysis reactions of [Au(IPr)(OH)] with moderately acidic substrates, CH2R2. An array of spectroscopic (IR and NMR), structural (X-ray), electronic (DFT) and experimental (reactivity) parameters was collected to quantify the variation in stereoelectronic properties of these new and previously reported [Au(IPr)(CHR2)] complexes. Variation of the R substituents on the carbanion ligands (CHR2-) was found to have a crucial impact on parameters characterising the resulting gold complexes. A regression analysis of both experimental and modelled parameters, guided by network analysis techniques, produced linear models that supported trends within the [Au(IPr)(CHR2)] complexes.",

author = "Veenboer, {Richard M P} and Azofra, {Luis Miguel} and Danila Gasperini and Alba Collado and Cordes, {David B} and Slawin, {Alexandra M Z} and Luigi Cavallo and Nolan, {Steven P}",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The European Research Council (ERC) and the Engineering and Physical Sciences Research Council (EPSRC), UK, are gratefully acknowledged for their support. Umicore AG is thanked for generous donations of auric acid. L. C., and S. P. N. thank the King Abdullah University of Science and Technology (KAUST) and King Saud University (KSU) for support. We also thank the KAUST Supercomputing Laboratory housing the Shaheen II supercomputer for providing the computational resources. Dr Liam Ball is thanked for his help with the kinetics data analysis. L. M. A. is an ULPGC Postdoc Fellow, and thanks Universidad de Las Palmas de Gran Canaria (ULPGC).",

year = "2019",

doi = "10.1039/c9dt00841a",

language = "English (US)",

volume = "48",

pages = "7693--7703",

journal = "Dalton Transactions",

issn = "1477-9226",

publisher = "Royal Society of Chemistry",

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T1 - Regression analysis of properties of [Au(IPr)(CHR2)] complexes

AU - Veenboer, Richard M P

AU - Azofra, Luis Miguel

AU - Gasperini, Danila

AU - Collado, Alba

AU - Cordes, David B

AU - Slawin, Alexandra M Z

AU - Cavallo, Luigi

AU - Nolan, Steven P

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The European Research Council (ERC) and the Engineering and Physical Sciences Research Council (EPSRC), UK, are gratefully acknowledged for their support. Umicore AG is thanked for generous donations of auric acid. L. C., and S. P. N. thank the King Abdullah University of Science and Technology (KAUST) and King Saud University (KSU) for support. We also thank the KAUST Supercomputing Laboratory housing the Shaheen II supercomputer for providing the computational resources. Dr Liam Ball is thanked for his help with the kinetics data analysis. L. M. A. is an ULPGC Postdoc Fellow, and thanks Universidad de Las Palmas de Gran Canaria (ULPGC).

PY - 2019

Y1 - 2019

N2 - New [Au(IPr)(CHR2)] complexes have been synthesised through protonolysis reactions of [Au(IPr)(OH)] with moderately acidic substrates, CH2R2. An array of spectroscopic (IR and NMR), structural (X-ray), electronic (DFT) and experimental (reactivity) parameters was collected to quantify the variation in stereoelectronic properties of these new and previously reported [Au(IPr)(CHR2)] complexes. Variation of the R substituents on the carbanion ligands (CHR2-) was found to have a crucial impact on parameters characterising the resulting gold complexes. A regression analysis of both experimental and modelled parameters, guided by network analysis techniques, produced linear models that supported trends within the [Au(IPr)(CHR2)] complexes.

AB - New [Au(IPr)(CHR2)] complexes have been synthesised through protonolysis reactions of [Au(IPr)(OH)] with moderately acidic substrates, CH2R2. An array of spectroscopic (IR and NMR), structural (X-ray), electronic (DFT) and experimental (reactivity) parameters was collected to quantify the variation in stereoelectronic properties of these new and previously reported [Au(IPr)(CHR2)] complexes. Variation of the R substituents on the carbanion ligands (CHR2-) was found to have a crucial impact on parameters characterising the resulting gold complexes. A regression analysis of both experimental and modelled parameters, guided by network analysis techniques, produced linear models that supported trends within the [Au(IPr)(CHR2)] complexes.

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Regression analysis of properties of [Au(IPr)(CHR2)] complexes

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CCDC 1811382: Experimental Crystal Structure Determination : {1,3-bis[2,6-bis(propan-2-yl)phenyl]-imidazol-2-ylidene}-[cyano(phenyl)methyl]-gold(i)

CCDC 1811384: Experimental Crystal Structure Determination : {1,3-bis[2,6-bis(propan-2-yl)phenyl]-imidazol-2-ylidene}-(1-nitroethyl)-gold(i)

CCDC 1811381: Experimental Crystal Structure Determination : {1,3-bis[2,6-bis(propan-2-yl)phenyl]-imidazol-2-ylidene}-dicyanomethyl-gold(i)

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Regression analysis of properties of [Au(IPr)(CHR2)] complexes

Abstract

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Datasets

CCDC 1811382: Experimental Crystal Structure Determination : {1,3-bis[2,6-bis(propan-2-yl)phenyl]-imidazol-2-ylidene}-[cyano(phenyl)methyl]-gold(i)

CCDC 1811384: Experimental Crystal Structure Determination : {1,3-bis[2,6-bis(propan-2-yl)phenyl]-imidazol-2-ylidene}-(1-nitroethyl)-gold(i)

CCDC 1811381: Experimental Crystal Structure Determination : {1,3-bis[2,6-bis(propan-2-yl)phenyl]-imidazol-2-ylidene}-dicyanomethyl-gold(i)

Cite this