Optimizing transition state
structures
·
Transition state structures are saddlepoints.
·
They can be transition states for chemical changes, or for
conformational changes.
An example is the eclipsed
conformation of ethane, which is expected to be a transition state structure
for the conversion of one staggered form to another.
We
can guess that the eclipsed conformation is a TS, build a model of it, and
optimize its geometry.