Weser, OskarOskarWeserVeryazov, ValeraValeraVeryazov2019-07-092019-07-092017https://resolver.sub.uni-goettingen.de/purl?gro-2/59132Multiconfigurational methods are applied to study electronic properties and structural changes in the highly flexible metal-organic framework MIL53(Cr). Via calculated bending potentials of angles, that change the most during phase transition, it is verified that the high flexibility of this material is not a question about special electronic properties in the coordination chemistry, but about overall linking of the framework. The complex posseses a demanding electronic structure with delocalized spin density, antifferomagnetic coupling and high multi-state character requiring multiconfigurational methods. Calculated properties are in good agreement with known experimental values confirming our chosen methods.enhttp://creativecommons.org/licenses/by/4.0/540journal_article10.3389/fchem.2017.0011129259969https://resolver.sub.uni-goettingen.de/purl?gs-1/14874openAccess