|
 |
|
|
|
Modeling of Reactions in Solution
|
|
Understanding the mechanisms of reactions in solution is important as most reactions in everyday's life
occur in solution. For many of these reactions there is no clear picture of the mechanism: does it involve
a radical intermediate? is it a concerted reaction? if a catalyst is involved, what is its role? how
important is the solvent? At Almaden, we use computational chemistry methods to study these problems. A
computational study of many possible reaction mechanisms helps elucidate the ones that may actually occur
and from understanding of the mechanism allow us to suggest changes that would improve the rate of
reaction. We have successfully used a variety of quantum mechanical methods to predict reactant/product
structures, transition states and spectroscopic properties of the species involved for systems such as
free radical scavenging by melatonin, and organocatalytic ring opening polymerization of l-lactide.
Reaction profile of the first step of the ring-opening polymerization (ROP) of L-lactide (in weakly polar solvent) using a thiourea based catalyst.
|
|
|
|
|
|
