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Congress/Colloquium

"Quantum Chemistry for Real World Applications - Reactivity in the Condensed Phase" by Dr. Peter Deglmann, BASF SE

Wednesday, 30 May 2018, 16:30-18:00
KIT, Campus Nord
Institute of Nanotechnology
Bldg. 640 Seminar room 0-167
Hermann-von-Helmholtz-Platz 1
76344 Eggenstein-Leopoldshafen

Talk given by

Dr. Peter Deglmann

BASF SE

Ludwigshafen, Germany

 

Abstract:

Quantum chemical treatment of reactions in the gas phase has become a standard procedure in chemical research in the past decades, and strategies have been devised which allow for “chemical accuracy” in the prediction of thermodynamics, if rather small molecules are considered. In contrast to this, technical processes mostly take place in the condensed phase (bulk or solution). This problem has also been addressed in quantum chemistry, mostly involving continuum solvation models like PCM or COSMO. A clear improvement in this direction is the application of the more refined solvation theory COSMO-RS to study chemical reactivity in (amorphous and sub-critical) condensed phase. However, there remain still cases, where an explicit inclusion of one or several solvent molecules (microsolvation) is required in order to end up with a reasonable description of relevant systems.

In this presentation, it will be discussed, what computational ingredients/strategies are required to obtain an optimal agreement between theory and experiment and what its current limitations are. Application examples will be radical solution polymerization and organocatalysis, the latter involving chemical reactions that represent charge separation or recombination steps, as the ultimate challenge for a solvation treatment, in both protic and aprotic media.

 

Speaker
Dr. Peter Deglmann

BASF SE
BASF SE
Organizer
Prof. Willem Klopper
Institut für Nanotechnologie
KIT
Mail:willem klopperGen0∂kit edu
Targetgroup
Interested / Everyone