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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Main Authors: Oskar Weser, Valera Veryazov
Format: Article
Language:English
Published: Frontiers Media S.A. 2017-12-01
Series:Frontiers in Chemistry
Subjects:
Online Access:http://journal.frontiersin.org/article/10.3389/fchem.2017.00111/full
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spelling 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
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