Fundamental Studies in Catalysis – Reactivity Design with Experimental and Computational Tools | FunCatDesign | Proyecto | Ficha informativa | H2020 | CORDIS

Descripción del proyecto

Conocimientos fundamentales sobre la catálisis del níquel

Aunque la catálisis goza de un carácter omnipresente en los campos de la química académica e industrial, los avances relacionados con ella suelen depender de descubrimientos azarosos o de elaborados procesos de cribado. En este sentido, el cribado de alto rendimiento es un potente método capaz de generar abundante información química. Como quiera que sea, disponer de conocimientos fundamentales resulta crucial a la hora de desarrollar métodos innovadores que satisfagan la gran demanda de procesos predecibles, selectivos y sostenibles. Sin embargo, los avances basados en este tipo de conocimiento siguen siendo escasos debido a la complejidad propia de los procesos catalíticos. A la vista de lo anterior, el equipo del proyecto FunCatDesign, financiado por el Consejo Europeo de Investigación, abordará los retos más importantes relacionados con la catálisis del níquel, un área prometedora en lo que a sostenibilidad y diversidad sintética se refiere. El proyecto hará frente a desafíos relacionados con las reacciones de activación del carbono-hidrógeno (C-H) catalizada por níquel, acoplamiento cruzado y trifluorometilación, junto con la exploración de vías innovadoras de catálisis en emplazamientos multinucleares.

Objetivo

Catalysis is ubiquitous in modern academic and industrial chemistry as well as an integral and indispensable discipline that may contribute to solutions of current global challenges. While the field has grown significantly over the past few decades, with numerous transformations that were previously unthinkable now being possible, progress has frequently relied on serendipitous discoveries or elaborate screening efforts. Although it is indisputable that high-throughput screening is an extremely lucrative approach to generate a wealth of chemical information, the next frontier in the development of innovative approaches to meet the high demand for predictable, selective and sustainable processes will likely arise from fundamental insight. However, owing to the complexity of catalytic processes, the fleeting and frequently highly sensitive nature of intermediates and the associated challenges in gaining fundamental mechanistic understanding, insight-driven developments and especially reactivity designs have so far been extremely rare. The objective of this proposal is to capitalize on the tools of experimental and computational chemistry as a powerful means to gain access to the fundamental mechanistic details of key catalytic steps that are required to allow reactivity design. The specific subject for study will focus on the most significant challenges in nickel-catalysis - a highly promising area in the context of sustainability and synthetic diversity owing to nickel’s relatively large abundance and also high reactivities towards relatively inert bonds. The proposed studies will address challenges in relation to Ni-catalyzed C-H activation, cross-coupling and trifluoromethylation reactions, as well as the exploration of novel avenues in catalysis at multinuclear sites.