Final Report Summary - COMPUTEDRUG (Ab initio Statics and Molecular Dynamics Simulation of Olefin Metathesis Catalysts for pharmacological purposes)
Most of the projects have involved a mechanistic overview of the reaction pathway in order to unravel the rate-determining step of each reaction. There have been two main kinds of reactions studied related to olefin metathesis. On one hand the study of the activation of olefin metathesis catalysts has driven to a clear understanding of the value of the catalyst. Take for instance, only the relative stability between the so-called central metallacycle intermediate and its precedent coordination intermediate is enough to predict if an olefin metathesis proceeds with such a particular reaction. On the other hand, the careful study of deactivation processes has helped to rationalize which kind of substituents are not suitable for olefin metathesis catalysis, because when bearing them the catalyst decomposes. Thus, studying the rate determining step of the decomposition reactions is enough to know if they will be competitive with the regular olefin metathesis reaction, and in silico predictions to increase the barriers for these undesired parallel reactions have been displayed throughout the whole project. Thus, the computational in silico calculations now are enough to test a new catalyst, and compare its activity with previous existing ones, saving experimental resources in the syntheses of hundreds of catalysts which would not be that active.
Overall, this project has brought light into the mature olefin metathesis field, which is nowadays based on getting particular solutions for each problem, after showing that there is not only a catalyst that it is useful for all kind of olefin metathesis reactions.
Last but not least, the results originated from this project, published in international journals as well as presented in highly recognized world level congresses, have helped to include University of Girona, and thus Spain, in the world computational olefin metathesis research map, and strength the know-how in the field as well as share it in University of Girona. And furthermore, this new know-how has been extended in several projects including gold catalysis, carbon dioxide fixation, and hydrogenation.