Computational studies of organic reactions catalysed by transition metals

The experimental research of the mechanistic details of chemical reactions is hampered by the complexity of the possible interactions between different species and reaction intermediates.

The answer to these questions can be substantially aided by the use of methods of quantum mechanics: these computational methods allow the study of chemical species inaccessible to the experimental study and the methodical analysis of the influence of each property of the system in their chemical behavior.

The project will substantially increase the understanding of organic reactions catalysed by Cu (I) via computational study of reaction mechanisms of various very elegant organic syntheses recently described in the literature. It is expected that the results will lead to a better fundamental understanding of these mechanisms and to the improvement of complex processes in fine chemistry.

UFP participant:

Submitting entity:

  • Instituto de Ciências e Tecnologias Agrárias e Agro-Alimentares – Porto (ICETA-Porto/UP)

Project supported by:

  • Fundação para a Ciência e a Tecnologia (reference PTDC/QUI-QUI/1211288/2009)