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

Handle URI:
http://hdl.handle.net/10754/622735
Title:
Aryl-NHC-group 13 trimethyl complexes: structural, stability and bonding insights
Authors:
Wu, Melissa M.; Gill, Arran M.; Yunpeng, Lu; Yongxin, Li; Ganguly, Rakesh; Falivene, Laura ( 0000-0003-1509-6191 ) ; García, Felipe
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.
KAUST Department:
King Abdullah University of Science and Technology, Building 9, Level 4, Room #4358, Thuwal, 23955-6900, Saudi Arabia. laura.falivene@kaust.edu.sa.
Citation:
Wu MM, Gill AM, Yunpeng L, Yongxin L, Ganguly R, et al. (2017) Aryl-NHC-group 13 trimethyl complexes: structural, stability and bonding insights. Dalton Trans 46: 854–864. Available: http://dx.doi.org/10.1039/c6dt04448d.
Publisher:
Royal Society of Chemistry (RSC)
Journal:
Dalton Trans.
Issue Date:
14-Dec-2016
DOI:
10.1039/c6dt04448d
Type:
Article
ISSN:
1477-9226; 1477-9234
Sponsors:
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.
Is Supplemented By:
Wu, M. M., Gill, A. M., Yunpeng, L., Yongxin, L., Ganguly, R., Falivene, L., & García, F. (2017). CCDC 1477674: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/ccdc.csd.cc1llmxq; DOI:10.5517/ccdc.csd.cc1llmxq; HANDLE:http://hdl.handle.net/10754/624582; Wu, M. M., Gill, A. M., Yunpeng, L., Yongxin, L., Ganguly, R., Falivene, L., & García, F. (2017). CCDC 1477675: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/ccdc.csd.cc1llmyr; DOI:10.5517/ccdc.csd.cc1llmyr; HANDLE:http://hdl.handle.net/10754/624583; Wu, M. M., Gill, A. M., Yunpeng, L., Yongxin, L., Ganguly, R., Falivene, L., & García, F. (2017). CCDC 1477676: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/ccdc.csd.cc1llmzs; DOI:10.5517/ccdc.csd.cc1llmzs; HANDLE:http://hdl.handle.net/10754/624584; Wu, M. M., Gill, A. M., Yunpeng, L., Yongxin, L., Ganguly, R., Falivene, L., & García, F. (2017). CCDC 1477677: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/ccdc.csd.cc1lln0v; DOI:10.5517/ccdc.csd.cc1lln0v; HANDLE:http://hdl.handle.net/10754/624585; Wu, M. M., Gill, A. M., Yunpeng, L., Yongxin, L., Ganguly, R., Falivene, L., & García, F. (2017). CCDC 1477678: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/ccdc.csd.cc1lln1w; DOI:10.5517/ccdc.csd.cc1lln1w; HANDLE:http://hdl.handle.net/10754/624586; Wu, M. M., Gill, A. M., Yunpeng, L., Yongxin, L., Ganguly, R., Falivene, L., & García, F. (2017). CCDC 1477679: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/ccdc.csd.cc1lln2x; DOI:10.5517/ccdc.csd.cc1lln2x; HANDLE:http://hdl.handle.net/10754/624587; Wu, M. M., Gill, A. M., Yunpeng, L., Yongxin, L., Ganguly, R., Falivene, L., & García, F. (2017). CCDC 1477681: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/ccdc.csd.cc1lln4z; DOI:10.5517/ccdc.csd.cc1lln4z; HANDLE:http://hdl.handle.net/10754/624588; Wu, M. M., Gill, A. M., Yunpeng, L., Yongxin, L., Ganguly, R., Falivene, L., & García, F. (2017). CCDC 1477682: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/ccdc.csd.cc1lln50; DOI:10.5517/ccdc.csd.cc1lln50; HANDLE:http://hdl.handle.net/10754/624589
Additional Links:
http://pubs.rsc.org/en/Content/ArticleLanding/2017/DT/C6DT04448D#!divAbstract
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Full metadata record

DC FieldValue Language
dc.contributor.authorWu, Melissa M.en
dc.contributor.authorGill, Arran M.en
dc.contributor.authorYunpeng, Luen
dc.contributor.authorYongxin, Lien
dc.contributor.authorGanguly, Rakeshen
dc.contributor.authorFalivene, Lauraen
dc.contributor.authorGarcía, Felipeen
dc.date.accessioned2017-01-26T13:29:24Z-
dc.date.available2017-01-26T13:29:24Z-
dc.date.issued2016-12-14en
dc.identifier.citationWu MM, Gill AM, Yunpeng L, Yongxin L, Ganguly R, et al. (2017) Aryl-NHC-group 13 trimethyl complexes: structural, stability and bonding insights. Dalton Trans 46: 854–864. Available: http://dx.doi.org/10.1039/c6dt04448d.en
dc.identifier.issn1477-9226en
dc.identifier.issn1477-9234en
dc.identifier.doi10.1039/c6dt04448den
dc.identifier.urihttp://hdl.handle.net/10754/622735-
dc.description.abstractTreatment 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.en
dc.description.sponsorshipF. 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.en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.relation.urlhttp://pubs.rsc.org/en/Content/ArticleLanding/2017/DT/C6DT04448D#!divAbstracten
dc.rightsThis article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.en
dc.rights.urihttp://creativecommons.org/licenses/by-nc/3.0/en
dc.titleAryl-NHC-group 13 trimethyl complexes: structural, stability and bonding insightsen
dc.typeArticleen
dc.contributor.departmentKing Abdullah University of Science and Technology, Building 9, Level 4, Room #4358, Thuwal, 23955-6900, Saudi Arabia. laura.falivene@kaust.edu.sa.en
dc.identifier.journalDalton Trans.en
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionSchool of Physical and Mathematical Sciences, Division of Chemistry and Biological Chemistry, Nanyang Technological University, 21 Nanyang Link, Singapore, 637371, Singapore. Fgarcia@ntu.edu.sg.en
dc.contributor.institutionChemistry, Faculty of Natural and Environmental Sciences, University of Southampton, Highfield Southampton, SO17 1BJ, UK.en
kaust.authorFalivene, Lauraen
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