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Van der Waals forces in the perfluorinated metal-organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate

Chang, Bor Kae, Bristowe, Nicholas C., Bristowe, Paul D., Cheetham, Anthony K. (2012) Van der Waals forces in the perfluorinated metal-organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate. Physical Chemistry Chemical Physics, 14 (19). pp. 7059-7064. ISSN 1463-9076. (doi:10.1039/C2CP23530G) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided. (Contact us about this Publication)
Official URL
http://dx.doi.org/10.1039/C2CP23530G

Abstract

Traditional density functional theory (DFT) and dispersion-corrected DFT calculations are performed to investigate the metal-organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate (Znbpetpa). Without dispersion correction, straightening of the zigzag C-O-Zn chain connecting the secondary building units across the diagonal of the unit cell is observed, accompanied by a large anisotropic expansion of the structure along one cell parameter. The results show that van der Waals dispersion forces and specifically Zn-C equatorial interactions and the resulting effects on the zigzag chain play an important role in maintaining key structural features which match with experimental observations. It is suggested that the pore volume of the framework could be controlled by substituting the Zn metal centre with another transition element of different polarizability, while maintaining functional linkers.

Item Type: Article
DOI/Identification number: 10.1039/C2CP23530G
Subjects: Q Science > QC Physics > QC173.45 Condensed Matter
Q Science > QC Physics > QC176 Solid state physics
Q Science > QD Chemistry > QD478 Solid State Chemistry
Q Science > QD Chemistry > QD473 Physical properties in relation to structure
Divisions: Faculties > Sciences > School of Physical Sciences
Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Nicholas Bristowe
Date Deposited: 21 Feb 2017 15:24 UTC
Last Modified: 29 May 2019 18:38 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/60262 (The current URI for this page, for reference purposes)
Bristowe, Nicholas C.: https://orcid.org/0000-0003-1286-8440
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