Print Email Facebook Twitter Computational reconnaissance of the catalytic properties of manganese non-pincer complexes Title Computational reconnaissance of the catalytic properties of manganese non-pincer complexes Author Vos, Aart (TU Delft Applied Sciences; TU Delft ChemE/Chemical Engineering) Contributor Pidko, E.A. (mentor) Rossi, L. (graduation committee) Degree granting institution Delft University of Technology Project Molecular Science & Technology Date 2021-04-07 Abstract The best available catalysts for the reduction of carbonyl groups in ketones arecurrently based on rare metals such as platinum, osmium or ruthenium. The developmentof alternative catalysts made from more abundant metal such as manganese offers chances to increase sustainability and cost efficiency. Analysing and predicting chemical and physical properties with a computational would streamline the development process by allowing early elimination of options and by proposing new structures with a high chance of success. Density-functional theory (DFT) can predict structures and ligand properties at a high level. In this investigation, around 40 ligands were defined based on previously researched manganese compounds with known catalytic properties or previously investigated ruthenium complexes. Properties such as hydricity, CO frequencies and bond lengths were calculated and linked to known catalytic activity from the literature.No hard correlations between the investigated properties and reported catalytic activities have been found. Some links however do appear to exist such as a connection between high calculated hydricities and a higher reported catalytic activity. Subject Density Functional TheorycatalyiscomputationalManganese To reference this document use: http://resolver.tudelft.nl/uuid:083efffd-38b7-4b21-b881-2d3f5db68e5b Related dataset 4TU.ResearchData https://doi.org/10.4121/14390453 Bibliographical note https://doi.org/10.4233/uuid:10.4121/14390453 Related dataset 4TU.ResearchData Part of collection Student theses Document type bachelor thesis Rights © 2021 Aart Vos Files PDF BEP_report_Arne_Jan.pdf 1.59 MB Close viewer /islandora/object/uuid:083efffd-38b7-4b21-b881-2d3f5db68e5b/datastream/OBJ/view