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Heterogeneous catalysis involves a catalyst in a different phase from the reactants. It is a process where the catalyst and the reactants are in distinct phases, typically solid and gas or liquid.Most heterogeneous catalysts are metals, metal oxides, or acids. The list includes transition metals like iron (Fe), cobalt (Co), nickel (Ni), palladium (Pd), platinum (Pt), chromium (Cr), manganese (Mn), tungsten (W), silver (Ag), and copper (Cu). These metals possess partially vacant d orbitals that...

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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

The computational road to better catalysts.

Jesús Jover¹, Natalie Fey

¹Departament de Química Inorgànica, Universitat de Barcelona, Av. Diagonal 645, 08028, Barcelona (Spain).

Chemistry, an Asian Journal

|March 27, 2014

Summary

This summary is machine-generated.

Computational organometallic chemistry, using density functional theory (DFT), aids catalyst design. This review assesses current computational tools for catalyst characterization, mechanism study, and optimization, highlighting their strengths and weaknesses.

Keywords:

computational chemistry density functional calculations homogeneous catalysis ligand design reaction mechanisms

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Area of Science:

Computational chemistry
Organometallic chemistry
Catalysis

Background:

Density functional theory (DFT) is widely used in organometallic chemistry.
Computational tools are increasingly vital for catalyst characterization, mechanistic studies, and optimization.
Rational catalyst design is a key goal in modern chemistry.

Purpose of the Study:

To review the current state of predictive computational organometallic chemistry.
To assess the reliability and user-friendliness of available computational tools.
To identify the strengths and weaknesses of computational approaches in catalyst development.

Main Methods:

Literature review of computational studies in organometallic chemistry.
Critical assessment of computational tools at different stages of catalyst development (characterization, mechanism, optimization, design).
Evaluation of computational methods in conjunction with experimental studies.

Main Results:

Computational organometallic chemistry, particularly DFT, is extensively applied.
Tools exist for catalyst characterization, mechanistic insights, and optimization.
The reliability and user-friendliness of current tools vary, with identified strengths and weaknesses.

Conclusions:

Computational chemistry is a powerful tool for catalyst design and discovery.
Further advancements are needed to enhance the predictive power and accessibility of computational methods.
Integrating computational and experimental studies is crucial for future progress in organometallic catalysis.