Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 19, 2012
Previous Article Next Article

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

Author affiliations

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.

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

Back to tab navigation

Article information


Submitted
09 Nov 2011
Accepted
19 Mar 2012
First published
05 Apr 2012

Phys. Chem. Chem. Phys., 2012,14, 7059-7064
Article type
Paper

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

B. K. Chang, N. C. Bristowe, P. D. Bristowe and A. K. Cheetham, Phys. Chem. Chem. Phys., 2012, 14, 7059
DOI: 10.1039/C2CP23530G

Social activity

Search articles by author

Spotlight

Advertisements