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"Quantum Chemistry for Real World Applications - Reactivity in the Condensed Phase" by Dr. Peter Deglmann, BASF SE
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.
https://www.int.kit.edu/events.php
Prof. Willem Klopper
Institut für Nanotechnologie
KIT
Karlsruhe
Mail: willem klopper ∂ kit edu
Interested / Everyone