Modeling of Reactions in Solution       

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Modeling of Reactions in Solution - overview


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

Reaction profile of the first step of the ring-opening polymerization (ROP) of L-lactide (in weakly polar solvent) using a thiourea based catalyst.