In Search of the reason for the breathing effect of MIL53 metal-organic framework : An ab initio multiconfigurational study

• Multiconfigurational 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.

Ämnesord

NATURVETENSKAP  -- Kemi -- Oorganisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)

Nyckelord

Metal-organic frameworks

MIL53

Multiconfigurational methods

Phase transition

Potentialhypersurface

Spin state

Publikations- och innehållstyp

art (ämneskategori)

ref (ämneskategori)