Calculated Thermodynamics (in kcal/mol) of Transmetalation and Metal Hydride Formation from Reactions of Grignard reagent and H2 with the Low-valent (a) Cr-L1 System, (b) Co-IPr System

August 15, 2024

• Title:       

  Calculated Thermodynamics (in kcal/mol) of Transmetalation and Metal Hydride Formation from Reactions of Grignard reagent and H2 with the Low-valent (a) Cr-L1 System, (b) Co-IPr System

• Image Source:

  Chromium- and Cobalt-Catalyzed, Regiocontrolled Hydrogenation of Polycyclic Aromatic Hydrocarbons A Combined Experimental and Theoretical Study

• Mark:

  Scheme 6

• Associated context:

  As shown in Scheme 6a (reactions 1a and 3a), for the Cr system, generating dihydride species via oxidative addition (OA) of H₂ (CAS 1333-74-0) to neither Cr(0) nor Cr(I) is thermodynamically favorable. On the contrary, as shown in reactions 2a and 4a of Scheme 6a, transmetalation from  Grignard MeMgBr (CAS 75-16-1) to Cr (CAS 7440-47-3) to form methyl Cr complex, and then producing monohydride species via hydrogenolysis of the methyl Cr complex, either Cr(0) or Cr(I), is thermodynamically accessible.