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Imine Metathesis by Silica-Supported Catalysts Using the Methodology of Surface Organometallic Chemistry

Imine Metathesis by Silica-Supported Catalysts Using the Methodology of Surface Organometallic Chemistry

Published on: October 18, 2019

Toward in silico Catalyst Optimization.

Matthew D Wodrich¹, Rubén Laplaza², Nicolai Cramer³

¹Laboratory of Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, . matthew.wodrich@epfl.ch.

|December 4, 2023

Summary

This summary is machine-generated.

This study presents a computational pipeline for predicting enantiomeric ratios in homogeneous catalysis. The SCINE Molassembler module enables rapid exploration of transition states for in silico catalyst design and optimization.

Keywords:

Computational chemistry Enantioselectivity Homogeneous catalysis Transition metals

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Area of Science:

Computational Chemistry
Catalysis Science

Background:

Accurate prediction of enantiomeric ratios is crucial for homogeneous catalytic reactions.
In silico catalyst design requires efficient methods for exploring reaction pathways.

Purpose of the Study:

To present a computational pipeline for reproducing enantiomeric ratios in homogeneous catalysis.
To enable rapid exploration of substituent effects on enantioselectivity.

Main Methods:

Utilizing the SCINE Molassembler module for molecular construction.
Generating ensembles of transition state conformers.
Analyzing the influence of substituents on enantiomeric ratios.

Main Results:

Successful reproduction of enantiomeric ratios for homogeneous catalytic reactions.
Facilitated exploration of substituent effects on enantioselectivity.
Provided quick and reliable access to energetically low-lying transition states.

Conclusions:

The developed pipeline aids in in silico catalyst optimization.
Enables testing and refinement of catalyst design models.
Accelerates the discovery of efficient homogeneous catalysts.