Project Details
Projekt
Experimental and Computational Insights into Dispersion Interactions in Self-Assembled Supramolecular Host-Guest Systems
Applicants
Professor Dr. Guido Clever; Professor Dr. Ricardo Mata
Subject Area
Inorganic Molecular Chemistry - Synthesis and Characterisation
Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
Term
from 2015 to 2022
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 271474007
This project deals with the experimental and theoretical study of supramolecular host-guest systems, whereby the structural stability of the hosts and binding affinity towards guest molecules is strongly conditioned by dispersion interactions. Self-assembled coordination cages based on acridine/acridone functionalized backbones will be synthesized and characterized with a large variety of spectroscopic tools, including multidimensional NMR techniques, ion mobility mass spectrometry, X-ray crystallography and isothermal titration calorimetry.A modular synthetic approach will allow the construction of molecular cages of varying size and shape, as well as the introduction of dispersion energy donor groups in the binding pocket(s). Such structures are unique in character, as they include some of the complexity found in biomolecular systems, while exhibiting properties akin to low-dimensional models, either due to their inherent symmetry or the rigidity of the molecular assembly. The ultimate goal is to explore such properties and to dissect intra- and intermolecular dispersion interactions from other factors such as stronger non-covalent attractions, steric and solvation effects.Theoretical studies will be carried out on the synthesised supramolecular systems and/or models thereof. The objectives are two-fold. On one hand, we wish to distinguish dispersion forces in host-guest interactions and better understand the interplay with solvent exclusions effects. On the other hand, to benchmark and refine procedures to analyse interaction energies, irrespective of molecular size. In the first funding period, we have successfully identified a group of supramolecular structures with great promise for the study of comparative host stability, guest affinity and solvent effects. Theoretical tools for the quantification of dispersion have also been developed and tested in cooperation with other research units in the Priority Programme. In the second phase, we will expand the scope of our project to the study of reactivity inside supramolecular hosts and the impact of dispersion forces in intermediates and reaction products.
DFG Programme
Priority Programmes
