期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 10, 期 34, 页码 5188-5191出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b808104b
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资金
- DARPA/ONR [N00014-07-1-0684]
- University of Colorado Innovative Seed [CHE-0446688, OISE-0532040]
- European Commission [STRP NMP4013880, MCRTNCT20050194801]
- GAAV [IAA400550616]
- ARO DURINT [DAAD19-01-1-0521]
- [ARONC014]
Rotating polar linker groups in the cubic metal-organic framework single crystal known as IRMOF-2 were investigated for freedom of motion, response to an external electric field, and effects of dipole-dipole interactions. The crystals consist of octahedrally coordinated zinc oxide clusters linked by the bromo-terephthalate group, which contains a rotatable bromo-p-phenylene moiety. We confirmed the rotation by dielectric spectroscopy and found a 7.3 kcal mol(-1) barrier. The non-polar analog, IRMOF-1, containing terephthalic acid, was used as a control system. DFT and MP2 computations of the rotational barrier yield results in agreement with the observation, with B3LYP/SDD being the best. A Monte Carlo analysis of the equilibrium polarization fluctuations was used to assess the possibility of polar ordering and the potential for electro-optic applications.
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