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In Search of the reason for the breathing effect of MIL53 metal-organic framework : An ab initio multiconfigurational study

Weser, Oskar and Veryazov, Valera LU orcid (2017) In Frontiers in Chemistry 5(DEC).
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.

Please use this url to cite or link to this publication:
author
and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Metal-organic frameworks, MIL53, Multiconfigurational methods, Phase transition, Potentialhypersurface, Spin state
in
Frontiers in Chemistry
volume
5
issue
DEC
article number
111
publisher
Frontiers Media S. A.
external identifiers
  • pmid:29259969
  • scopus:85041675557
ISSN
2296-2646
DOI
10.3389/fchem.2017.00111
language
English
LU publication?
yes
id
cea2af2c-eb05-4ec3-8bab-403d29436a53
date added to LUP
2018-02-22 12:25:52
date last changed
2025-01-08 05:40:08
@article{cea2af2c-eb05-4ec3-8bab-403d29436a53,
  abstract     = {{<p>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.</p>}},
  author       = {{Weser, Oskar and Veryazov, Valera}},
  issn         = {{2296-2646}},
  keywords     = {{Metal-organic frameworks; MIL53; Multiconfigurational methods; Phase transition; Potentialhypersurface; Spin state}},
  language     = {{eng}},
  number       = {{DEC}},
  publisher    = {{Frontiers Media S. A.}},
  series       = {{Frontiers in Chemistry}},
  title        = {{In Search of the reason for the breathing effect of MIL53 metal-organic framework : An ab initio multiconfigurational study}},
  url          = {{http://dx.doi.org/10.3389/fchem.2017.00111}},
  doi          = {{10.3389/fchem.2017.00111}},
  volume       = {{5}},
  year         = {{2017}},
}