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Prediction and design of catalytic processes using statistical modeling

Grant number: 20/13563-7
Support Opportunities:Scholarships in Brazil - Doctorate (Direct)
Effective date (Start): December 01, 2021
Effective date (End): December 31, 2025
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Organic Chemistry
Principal Investigator:Marco Antonio Barbosa Ferreira
Grantee:Attilio Chiavegatti Neto
Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil

Abstract

We propose in this research project the development of statistical models for predicting reactivity in organic reactions catalyzed by transition metals using consolidated strategies of correlation between the catalyst structure with its catalytic activity and also using models based on machine learning. We intend to explore molybdenum catalyzed olefin metathesis reactions aiming to develop a hybrid model that combines the description of the intermediates of interest both in terms of steric and electronic parameters and also using kinetic descriptors from the calculation of relevant transition states and also thermodynamics descriptors, thus unifying the distinct steric regimes present in these catalysts and with these results we intend to expand the scope of ligands used in these important reactions. (AU)

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