Ab initio calculations of electronic effects in multivalent interactions
(C07)
Subject Area
Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
Organic Molecular Chemistry - Synthesis and Characterisation
Term
from 2008 to 2019
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 32049920
The aim of this project is the theoretical investigation of supra-molecular porphyrine stacks with multivalent and switchable linkers. The optical, electronic and magnetic properties of these stacks can be tuned by different metal ions within the porphyrines and/or by different linkers changing the distances between the porphyrines. These properties are determined with accurate electronic structure methods including solvent effects and the influence of finite temperatures.
DFG Programme
Collaborative Research Centres
