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
• Subproject of: SFB 765: Multivalency as Chemical Organisation and Action Principle: New Architectures, Functions and Applications
• Applicant Institution: Freie Universität Berlin
• Project Head: Professorin Dr. Beate Paulus