Large Dispersion Effects in Organic and Organometallic Thermochemistry, Stereochemistry, and Reaction Mechanisms
Subject Area
Organic Molecular Chemistry - Synthesis and Characterisation
Physical Chemistry of Molecules, Liquids and Interfaces, Biophysical Chemistry
Term
from 2015 to 2021
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 271560503
This project investigates two structural classes of molecules, characterized in the first phase, for which gas-phase bond energies and the corresponding equilibria in solution can be measured experimentally. With a wide range of substituents, the effect of dispersion on the bond strengths and equilibria can be quantified and compared to quantum chemical calculations with and without implicit solvation models. The results are general for all bond-making or bond-breaking processes, i.e. all chemical reactions, and they provide a rigorous test of the adequacy of present theoretical models.
DFG Programme
Priority Programmes
International Connection
Switzerland
