Art Kruithof
Art KruithofPostDoc
 09/2010 – present
Room:  O|2-4W55
Lab:  O|2-4W19
Phone:  +31 (0)20 59 88152

Computational chemistry is often used in hindsight by experimentalists to explain or verify experimental observations. The use of computational chemistry early on in the reaction development process can prevent useless variation and optimization in a laboratory setting by pinpointing a problem in the reactivity of a certain reaction.

By using preliminary experimental results, the reaction path of a (simplified) model system can be computationally investigated (see Figure). From this reaction path the reason for the lack of reactivity, caused by a certain property of the starting materials, can be extracted. This property can then be computationally quantified for a number of representative reaction inputs, which can then be experimentally verified.


If the experimentally observed trend does not match with the computationally extracted property, an additional reaction step must be involved in the reactivity profile, which could be fed back into the process.

This is not only a way to save chemicals and experimental time, but also allows the use of a computationally cheaper, i.e. less time consuming, model system. The focus of my research is to make this process more accessible for synthetic chemists and help in setting up collaborations with computational chemists.

Apart from this research, I spend my time teaching general and organic chemistry to chemistry and pharmaceutical science students, both in theory and in practical courses.