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Module C : Further applications
Module C : Further applications
The last module, Module C, will include exercises dealing with actual chemical reactions. Many of the chemical reactions that create useful substances have been realized with the development of catalysts. In this module, students will specifically practice the computational chemistry of transition metal complexes, which are frequently used as catalysts. You will learn comprehensively how to choose state-of-the-art density functional theory methods that can model electron correlations and weak interactions in complex systems appropriately and efficiently, and how to handle and interpret relativistic effects that are important in heavy-element systems with large atomic numbers. Although the control of activation barriers is important in chemical reaction design, the transition states are short-lived and their structures cannot be observed experimentally. Through this module, students will learn how to analyze chemical reactions by computational chemistry, which has become an essential tool for modern chemists.
Fig. C-1 An example of transition state structure (TS) in carbon-carbon double bonds (C=C) formation reaction.
Module C-1: Olefin methathesis reaction by Ru catalyst
Olefin metathesis reactions are one of the most widely used catalytic reactions for forming carbon–carbon double bonds (C=C), where ruthenium catalysts are commonly used. This module, provides an example of modeling ruthenium olefin metathesis catalysts in order to learn how to create potential energy profiles.
Exercise
Optimize the reactant, intermediate, and product.
Search the TS structure.
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Module C-2
It is general knowledge that gold is golden and mercury is liquid at room temperature, but have you ever heard the relativistic effects essential for explaining these properties? In recent decades, it has become known at the advanced research level that relativistic effects are indispensable for understanding chemical phenomena.
In Module C-2, you learn about how the chemical control of the relativistic effects is important for designing catalytic reactions. Here we focus on an oxidative addition reaction of benzanilide with the presence of Ir/Rh catalysts. Comparing the difference between the catalysts, you can learn relativistic effects in chemistry. By learning relativistic computational chemistry and chemical reaction analysis, you'll be able to design any chemical reaction. (There are over 80 elements we can use in the periodic table!)
Fig. C-2 The color and state of gold (left) and mercury (right).
Exercise
Using relativistic and non-relativistic quantum chemical calculations, analyze the chemical reaction passes.
How do relativistic effects affect the frontier orbitals?
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