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 materia...
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doaj-af8ea79631164a4fbb99ea5a205ba8532020-11-24T22:22:58ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462017-12-01510.3389/fchem.2017.00111295653In Search of the Reason for the Breathing Effect of MIL53 Metal-Organic Framework: An ab Initio Multiconfigurational StudyOskar Weser0Oskar Weser1Valera Veryazov2Institute of Physical Chemistry, University of Göttingen, Göttingen, GermanyDepartment of Theoretical Chemistry, Lund University, Lund, SwedenDepartment of Theoretical Chemistry, Lund University, Lund, SwedenMulticonfigurational 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.http://journal.frontiersin.org/article/10.3389/fchem.2017.00111/fullmetal-organic frameworksMIL53phase transitionmulticonfigurational methodsspin statepotentialhypersurface |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Oskar Weser Oskar Weser Valera Veryazov |
spellingShingle |
Oskar Weser Oskar Weser Valera Veryazov In Search of the Reason for the Breathing Effect of MIL53 Metal-Organic Framework: An ab Initio Multiconfigurational Study Frontiers in Chemistry metal-organic frameworks MIL53 phase transition multiconfigurational methods spin state potentialhypersurface |
author_facet |
Oskar Weser Oskar Weser Valera Veryazov |
author_sort |
Oskar Weser |
title |
In Search of the Reason for the Breathing Effect of MIL53 Metal-Organic Framework: An ab Initio Multiconfigurational Study |
title_short |
In Search of the Reason for the Breathing Effect of MIL53 Metal-Organic Framework: An ab Initio Multiconfigurational Study |
title_full |
In Search of the Reason for the Breathing Effect of MIL53 Metal-Organic Framework: An ab Initio Multiconfigurational Study |
title_fullStr |
In Search of the Reason for the Breathing Effect of MIL53 Metal-Organic Framework: An ab Initio Multiconfigurational Study |
title_full_unstemmed |
In Search of the Reason for the Breathing Effect of MIL53 Metal-Organic Framework: An ab Initio Multiconfigurational Study |
title_sort |
in search of the reason for the breathing effect of mil53 metal-organic framework: an ab initio multiconfigurational study |
publisher |
Frontiers Media S.A. |
series |
Frontiers in Chemistry |
issn |
2296-2646 |
publishDate |
2017-12-01 |
description |
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. |
topic |
metal-organic frameworks MIL53 phase transition multiconfigurational methods spin state potentialhypersurface |
url |
http://journal.frontiersin.org/article/10.3389/fchem.2017.00111/full |
work_keys_str_mv |
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