in search of the reason for the breathing effect of mil53 metal-organic framework: an ab initio multiconfigurational study

in search of the reason for the breathing effect of mil53 metal-organic framework: an ab initio multiconfigurational study

;Oskar Weser;Oskar Weser;Valera Veryazov
spatium 2017 Vol. 5 pp. -
177
weser2017frontiersin

Abstract

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.

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255401
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10.3389/fchem.2017.00111
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