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

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ID: 255401
2017
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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.
Reference Key
weser2017frontiersin Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Oskar Weser;Oskar Weser;Valera Veryazov
Journal spatium
Year 2017
DOI
10.3389/fchem.2017.00111
URL
http://journal.frontiersin.org/article/10.3389/fchem.2017.00111/full
Keywords
phase transition metal-organic frameworks potentialhypersurfacechemistry

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