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

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题名:	Van der Waals forces in the perfluorinated metal-organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate
作者:	張博凱;Chang, Bor Kae;Bristowe, Nicholas C;Bristowe, Paul D;Cheetham, Anthony K
贡献者:	工學院化學工程與材料工程學系
关键词:	Chemistry;Colloidal state and disperse state;Exact sciences and technology;General and physical chemistry;Porous materials
日期:	2012-05-21
上传时间:	2026-04-21 13:56:08 (UTC+8)
出版者:	Royal Society of Chemistry;Cambridge: Royal Society of Chemistry
摘要:	摘要： 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. First principles calculations on a perfluorinated metal-organic framework highlight the importance of dispersion forces in reproducing the observed atomic structure. 其他題名： Phys Chem Chem Phys 出版者： Cambridge: Royal Society of Chemistry 出版日期： 2012-05-21 出處： Physical chemistry chemical physics : PCCP, 2012-05, Vol.14 (19), p.759-764 資源來源： Royal Society of Chemistry 版權： 2015 INIST-CNRS 識別號： ISSN: 1463-9076 識別號： ISSN: 1463-9084 識別號： EISSN: 1463-9084 識別號： DOI: 10.1039/c2cp23530g 識別號： PMID: 22482115
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