C H Bond Activation of Methane by Ptᴵᴵ N-Heterocyclic Carbene Complexes: The Importance of Having the Ligands in the Right Place at the Right Time

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Article discussing C H bond activation of methane by Ptᴵᴵ N-Heterocyclic carbene complexes.

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7 p.: ill.

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Prince, Bruce M. & Cundari, Thomas R., 1964- Creation Date: Unknown.

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Article discussing C H bond activation of methane by Ptᴵᴵ N-Heterocyclic carbene complexes.

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7 p.: ill.

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Reprinted with permission from Organometallics. Copyright 2012 American Chemical Society.

Abstract: A DFT study of methane C H activation barriers for neutral NHC Ptᴵᴵ methoxy complexes yielded 22.8 and 26.1 kcal/mol for oxidative addition (OA) and oxidative hydrogen migration (OHM), respectively. Interestingly, this is unlike the case for cationic NHC Ptᴵᴵ methoxy complexes, whereby OHM entails a calculated barrier of 26.9 kcal/mol but the OA barrier is only 14.4 kcal/mol. Comparing transition state (TS) and ground state (GS) geometries implies an 10 kcal/mol "penalty" to the barriers arising from positioning the NHC and OMe ligands into a relative orientation that is preferred in the GS to the orientation that is favored in the TS. The results thus imply an intrinsic barrier arising from C H scission of 15 2 kcal/mol for NHC Ptᴵᴵ methoxy complexes. Calculations show the importance of designing C H activation catalysts where the GS active species is already structurally "prepared" and which either does not need to undergo any geometric perturbations to access the methane C H activation TS or is not energetically prohibited from such perturbations.

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  • Organometallics, 2012, Washington DC: American Chemical Society, pp. 1042-1048

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  • Publication Title: Organometallics
  • Volume: 31
  • Issue: 3
  • Page Start: 1042
  • Page End: 1048
  • Peer Reviewed: Yes

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  • January 25, 2012

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Prince, Bruce M. & Cundari, Thomas R., 1964-. C H Bond Activation of Methane by Ptᴵᴵ N-Heterocyclic Carbene Complexes: The Importance of Having the Ligands in the Right Place at the Right Time, article, Date Unknown; [Washington, DC]. (https://digital.library.unt.edu/ark:/67531/metadc181679/: accessed June 8, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT College of Arts and Sciences.

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