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In Search of the re...
In Search of the reason for the breathing effect of MIL53 metal-organic framework : An ab initio multiconfigurational study
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- Weser, Oskar (author)
- University of Göttingen
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- Veryazov, Valera (author)
- Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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(creator_code:org_t)
- 2017-12-05
- 2017
- English.
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In: Frontiers in Chemistry. - : Frontiers Media SA. - 2296-2646. ; 5:DEC
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
Keyword
- Metal-organic frameworks
- MIL53
- Multiconfigurational methods
- Phase transition
- Potentialhypersurface
- Spin state
Publication and Content Type
- art (subject category)
- ref (subject category)
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