PRR Project

Summary

Auxiliary Researcher position aligned with thematic lines MolCat and GreenChem, in particular developing catalysts for more sustainable processes??????? Rationale for the position:The CQE pursues long-term goals in the development of sustainable catalytic processes and their applications. The new profile aims to advance this area of research further. Aligned with both national and European strategies toward the United Nations Sustainability Development Goals, CQE is actively involved in designing new catalysts and developing their application in sustainable processes for synthesizing added-value organic products. This approach encompasses the activation of potential feedstocks, such as alkanes and other hydrocarbons, into valuable derivatives like oils and precursors for medicine.Regarding alkanes, the studies are aimed at contributing to the replacement of their use as non-renewable fossil fuels by employing them as feedstocks for organic synthesis - a field currently receiving considerable attention. The challenge of sp3 C-H activation persists not only for saturated hydrocarbon substrates but also for complex organic molecules, where the selective activation of a certain sp3 C-H group remains an unresolved task. The development and implementation of sustainable processes that decrease the energy demand are aligned with the Agenda Goals settled by the UN SDG, namely goals 3 (ensure healthy lives and promote well-being for all ages), 9 (build resilient infrastructure, promote sustainable industrialization and foster innovation) and 12 (responsible consumption and production).The CQE has a long track record in cutting-edge catalytic research towards alkane functionalization and holds a leading position in the development of molecular catalysts and theoretical studies of reaction mechanisms. Despite significant advances, there are open scientific questions arising from the lack of detailed knowledge about catalytic mechanisms in many desired reactions. The current Assistant Researcher position aims at tackling this issue and aligns with the thematic line MolCat (Molecular and Catalyst Design). It responds to the challenge of developing catalysts for sustainable processes, thereby ensuring the consolidation of CQE’s top-ranked position and international recognition. Tasks:The goal is to design multimetallic catalytic systems towards the functionalization of inactive X-H bonds and provide an interconnection between the experimental and theoretical aspects in catalysis. The results will be of high importance for (a) fundamental understanding of catalytic mechanisms in selective and energy efficient X-H activation, (b) development of the theoretical models towards “in silico” design of novel catalysts for functionalization of X-H bonds in hydrocarbon substrates and in the compounds with medicinal significance. This effort addresses both “MolCat” and “MedLife” (Medicinal and Biological Chemistry for Health) thematic lines’ goals.- Coordinate the design of novel multimetallic catalysts for efficient X-H bonds activation. Study the mechanisms involved in X-H activation and their transformation into X-R groups.- Application of quantum chemistry (QC) methods for the characterization of catalysts and reaction mechanisms. Computational mapping of metal-complex catalysts towards “in silico” search of new efficient catalytic systems.- Development of protocols for functionalization of X-H bonds, particularly in compounds with medicinal significance for applications in the late-stage drug functionalization.- Dissemination of results, including publication of research results in high-impact journals, protection of inventions by patenting and developing outreach activities.- Supervision of MSc and PhD students, and postdoctoral researchers.- Application for national and international funding (including ERC) and establishment of collaborations with academic and industrial partners.Scientific profile required:The candidate should possess vast experience and a solid track record and knowledge on the activation of X-H bonds, such as C-H bonds in hydrocarbons. The candidate must also have a strong experience and solid track record in multidisciplinary areas of inorganic and coordination chemistries and the following skills:- Methods for self-assembly synthesis of polynuclear coordination compounds.- Strong expertise in catalysis, including the application of catalytic methods to elucidate reaction mechanisms and intermediates.- Proficiency in practical gas chromatography and mass spectrometry, enabling the identification and analysis of new products.- Experience in theoretical methods (DFT and ab initio) for studying and solving chemical problems: molecular modelling, spectroscopic properties, weak interactions, reaction mechanisms;- Experience in spectroscopy of coordination compounds;- Strong practical and theoretical background in single crystal X-ray crystallography.