B5: Rational design with input from DFT calculations and preparation of coordination polymer-based quantum magnets (Wagner/Holthausen/Baumgarten)

Prof. Dr. Matthias Wagner
Institut für Anorganische und Analytische Chemie, J.W. Goethe-Universität Frankfurt
Tel.: +49-69-798-29156
Fax: +49-69-798-29260
E-mail: Matthias.Wagner(at)chemie.uni-frankfurt.de

Prof. Dr. Max Holthausen
Institut für Anorganische und Analytische Chemie, J.W. Goethe-Universität Frankfurt
Tel.: +49-69-798-29412
Fax: +49-69-798-29417
E-mail: Max.Holthausen(at)chemie.uni-frankfurt.de

PD Dr. Martin Baumgarten
Max-Planck-Institut für Polymerforschung, Mainz
Tel.: +49-6131-379-142
Fax: +49-6131-379-100
E-mail: baumgart(at)mpip-mainz.mpg.de

This project focuses on the development of magnetic materials exhibiting interesting collective phenomena such as the field-induced Bose-Einstein condensation of triplet excitations. We follow a ``molecules-to-materials'' approach via two different routes. The Wagner group will use pairs of transition metal centrered radicals (e.g. Cu) bridged by organic linkers (e.g. hydroquinone derivatives) whereas the Baumgarten group will focus on pairs of antiferromagnetically coupled organic radicals (e.g. nitronyl nitroxides) as prime functional building blocks. These building blocks will be connected to form supramolecular aggregates by addition of ditopic ligands and/or coordinatively unsaturated transition metal complexes. Each stage of the materials development will be guided by quantum chemical calculations performed by the Holthausen group to assess the most promising design of the molecular building blocks prior to their synthetic realisation.

The materials development to be carried out here will be performed in close collaboration with the experimental project (Wolf/Lang (B1)), where the materials' magnetic and thermodynamic properties are studied in detail. A close collaboration is planned with the project (Jeschke/Valentí (B2)), focusing on ab initio DFT calculations on the bulk materials, which enable the analysis of the experimental data in (Wolf/Lang (B1)) and to guide the materials development in the present project.