Journal
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
Volume 2020, Issue 41, Pages 3899-3906Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/ejic.202000780
Keywords
Oxidative addition; Rhodium; Pincer ligands; Computational analysis; DFT calculations
Categories
Funding
- European Research Council (ERC) [637313]
- Royal Society [UF100592, UF150675]
- DJEI/DES/SFI/HEA Irish Centre for High-End Computing (ICHEC)
- ERC under the European Union [637313]
- European Research Council (ERC) [637313] Funding Source: European Research Council (ERC)
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The synthesis and organometallic chemistry of rhodium(I) complex [Rh(CNC-Me)(SOMe2)][BAr4F], featuring NHC-based pincer and labile dimethyl sulfoxide ligands, is reported. This complex reacts with biphenylene and chlorobenzene to afford products resulting from selective C-C and C-Cl bond activation, [Rh(CNC-Me)(2,2'-biphenyl)(OSMe2)][BAr4F] and [Rh(CNC-Me)(Ph)Cl(OSMe2)][BAr4F], respectively. A detailed DFT-based computational analysis indicates that C-H bond oxidative addition of these substrates is kinetically competitive, but in all cases endergonic: contrasting the large thermodynamic driving force calculated for insertion of the metal into the C-C and C-Cl bonds, respectively. Under equivalent conditions the substrates are not activated by the phosphine-based pincer complex [Rh(PNP-iPr)(SOMe2)][BAr4F].
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