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Mechanisms in organic and organometallic chemistry

by Imperial College London

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Course Description

A library of mechanistic types in organic and organometallic chemistry, illustrated using animations of the intrinsic reaction coordinate (IRC) computed using a high level quantum mechanical procedure.

The calculations are carried out at the ωB97XD/6-311G(d,p) level, with addition of an appropriate continuum solvent, and a transition state for the reaction (or reaction step) is located. This is then used to compute the IRC, and this is then animated and converted to a movie file for display here. Some reactions consist of two or more discrete steps, each of which may be shown here.

Many of the IRC pathways show aspects of chemistry which are suitable for tutorial discussion; watch out for events either preceding or following the actual transition state. The IRC is an example of a minimum energy potential (MEP), and represents one possible trajectory for the reaction. Other trajectories may also be possible, which may result in alternative reaction outcomes. These are studied using molecular dynamics.

For more information, see  this blog where the examples are explained in greater detail and the ChemTube3D site for many other examples of reaction mechanisms. There is also an excellent collection of named reactions and their mechanisms.
Mechanisms in organic and organometallic  chemistry
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