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Imine hydrosilylation using an iron complex catalyst: A computational study.

AbdelRahman A Dahy1,2, Nobuaki Koga2

  • 1Department of Chemistry, Faculty of Science, Assiut University, Assiut, 71516, Egypt.

Journal of Computational Chemistry
|October 24, 2018
PubMed
Summary

This study reveals the iron-catalyzed imine hydrosilylation mechanism using density functional theory. It details catalyst formation and the catalytic cycle, identifying a key rate-determining step for efficient synthesis.

Keywords:
DFThydrosilanehydrosilylation of imineiron complex catalystreaction mechanism

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Area of Science:

  • Organometallic Chemistry
  • Computational Chemistry
  • Catalysis

Background:

  • Imine hydrosilylation is a crucial transformation in organic synthesis.
  • Experimental studies suggest a multi-step mechanism for iron-catalyzed imine hydrosilylation.
  • Understanding the reaction pathway is essential for catalyst optimization.

Purpose of the Study:

  • To elucidate the detailed reaction mechanism of imine hydrosilylation catalyzed by an iron methyl complex.
  • To investigate the catalyst formation pathway and the catalytic cycle using computational methods.
  • To identify the rate-determining step and compare the efficiency with non-catalyzed reactions.

Main Methods:

  • Density Functional Theory (DFT) calculations at the M06/6-311G(d,p) level of theory.
  • Modeling of benzylidenemethylamine as the imine and trimethylhydrosilane as the hydrosilane.
  • Analysis of reaction pathways, intermediates, transition states, and activation energies.

Main Results:

  • The active catalyst, CpFe(CO)SiMe3, is formed via CO migratory insertion and reaction with hydrosilane, involving a two-state reactivity mechanism.
  • The catalytic cycle proceeds through an Fe-C-N three-membered ring intermediate, with silyl group migration.
  • The rate-determining step is the coordination of trimethylhydrosilane to the intermediate, with a calculated activation energy of 23.1 kcal/mol.

Conclusions:

  • The DFT study provides a comprehensive mechanistic understanding of iron-catalyzed imine hydrosilylation.
  • The identified mechanism highlights the importance of spin state changes and σ-bond metathesis pathways.
  • Iron catalysis offers a significantly lower activation energy compared to non-catalyzed [2+2] cycloaddition pathways.