Origin of the Rate Acceleration in the C-C Reductive Elimination from Pt(IV)-complex in a [Ga₄ L₆ ]^12- Supramolecular Metallocage.

ABSTRACT: The reductive elimination on [(Me₃ P)₂ Pt(MeOH)(CH₃ )₃ ]⁺ , 2P, complex performed in MeOH solution and inside a [Ga₄ L₆ ]^12- metallocage are computationally analysed by mean of QM and MD simulations and compared with the mechanism of gold parent systems previously reported [Et₃ PAu(MeOH)(CH₃ )₂ ]⁺ , 2Au. The comparative analysis between the encapsulated Au(III) and Pt(IV)-counterparts shows that there are no additional solvent MeOH molecules inside the cavity of the metallocage for both systems. The Gibbs energy barriers for the 2P reductive elimination calculated at DFT level are in good agreement with the experimental values for both environments. The effect

SUBMITTER: Norjmaa G 

PROVIDER: S-EPMC9293218 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature