Project C04

Reaction Mechanisms, DFT

  • Project leader(s)
Prof. Dr.  Johannes Kästner
Prof. Dr. Johannes Kästner
University of Stuttgart
  • Summary
  • Publications

We study the catalytic reactions chosen by the B-area. We use quantum chemical methods, like density functional theory (DFT), to estimate geometries, energetics, the influence of substituents on reactivity, selectivity, and other properties. We rationalize the interlayer displacement in covalent organic frameworks, which aids the design of particularly large COF pores. We built a full microkinetic model of an asymmetric reduction reaction in collaboration with future CRC members.

Additionally, the field desorption and field-induced fragmentation of molecules in atom-probe tomography are simulated to facilitate the interpretation experiments in project C03. Our project C04 models the smallest length scale in our CRC and complements the other theory projects.

Research Questions

  • What are the atomistic details of the reaction mechanisms of olefin metathesis, rhodium-catalyzed asymmetric addition reactions, or ruthenium-catalyzed amine formation? Our understanding of the reaction mechanism allows us to tailor the properties of linkers and pores to the reaction.
  • Which ingredients are needed to create large-pore COFs? Interlayer displacements of 2D COFs reduce their pore size. Substitutions anchor each layer to the next one. Our simulations shed light on the energetics of structural rearrangements.
  • How do molecules fragment and desorb in atom-probe tomography? Computational techniques needed to be established to help the extension of APT to soft matter.