A new isomeric porous coordination framework showing single-crystal to single-crystal structural transformation and preferential adsorption of 1,3-butadiene from C4 hydrocarbons

Ye, Zi-Ming ; He, Chun-Ting ; Xu, Yan-Tong ; Krishna, Rajamani ; Xie, Yi ; Zhou, Dong-Dong ; Zhou, Hao-Long ; Zhang, Jie-Peng ; Chen, Xiao-Ming (2017) A new isomeric porous coordination framework showing single-crystal to single-crystal structural transformation and preferential adsorption of 1,3-butadiene from C4 hydrocarbons Crystal Growth & Design, 17 (4). pp. 2166-2171. ISSN 1528-7483

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Official URL: http://pubs.acs.org/doi/abs/10.1021/acs.cgd.7b0010...

Related URL: http://dx.doi.org/10.1021/acs.cgd.7b00100

Abstract

Reaction of Zn(NO3)2 and 4-(3,5-dimethyl-1H-pyrazol-4-yl) benzoic acid (H2mpba) in a mixed solvent of methanol and toluene gives a new supramolecular isomer for [Zn(Hmpba) 2]•guest (1•g). Single crystal X-ray diffraction analysis showed that 1•g possesses a similar local coordination structure with the three known [Zn(Hmpba) 2]•guest isomers with 4-fold interpenetrated diatopologies (dissimilar interpenetration directions, void ratio varies from 0% to 28%), but displays a rare 4-connected afw topology consisting of three- and seven-membered rings and remains a large void ratio of 36% even after 4-fold interpenetration. Interestingly, 1•g can undergo obvious framework contraction of 8.5% in the single-crystal to single-crystal manner upon guest removal to give [Zn(Hmpba) 2] (1′). Comparison of the single-crystal structures of 1•g and 1′ showed that the structural transformation arises mainly from ligand conformation change. Single-component N2, CO2 and C4 hydrocarbon gas adsorption measurements for 1′ show different isotherm steps and gate-opening pressures, in which 1,3-butadiene is the lowest in the five C4 hydrocarbons, likely because of it has the smallest molecular cross-section area. Breakthrough simulations on mixed C4 hydrocarbons showed that 1,3-butadiene is preferentially adsorbed from other C4 hydrocarbons.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:111887
Deposited On:26 Sep 2017 12:15
Last Modified:26 Sep 2017 12:15

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