About this Abstract |
Meeting |
MS&T22: Materials Science & Technology
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Symposium
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Synthesis, Characterization, Modeling and Applications of Functional Porous Materials
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Presentation Title |
Structure and CO2 Adsorption Sites in the Flexible Coordination Polymer NiDBM-Bpy from Density Functional Theory Calculations |
Author(s) |
Eric Cockayne, Winnie Wong-Ng, Andrew Allen |
On-Site Speaker (Planned) |
Eric Cockayne |
Abstract Scope |
Bis-dibenzoylmethanato 4,4’-dipyridine nickel, or NiDBM-Bpy for short, is a flexible coordination polymer system that accommodates a variety of guest molecules [Soldatov et al., Chem. Mater. 2003, 15, 4810-4818]. Soldatov et al. have refined the structure of the NiDBM-Bpy host with chlorobenzene as a guest, but were unable to obtain significant large single-crystal samples of empty NiDBM-Bpy to determine its structure. Kauffman et al. [Angewandte Chemie 2011, 50, 10888-10892] found selective adsorption of CO2 over other light gases in this system and evidence for a phase transition upon sufficient CO2 adsorption. We use dispersion-corrected density functional theory calculations to model the structure of the empty NiDBM-Bpy, and the favored positions of CO2 at low pressures. The origin of the flexibility and the phase transition in this system is discussed in light of our results. |