About this Abstract |
Meeting |
MS&T21: Materials Science & Technology
|
Symposium
|
Synthesis, Characterization, Modeling and Applications of Functional Porous Materials
|
Presentation Title |
Structure and CO2 Adsorption Sites in the Flexible Coordination Polymer Ni-Dbm-Bpy from DFT |
Author(s) |
Eric Cockayne, Winnie Wong-Ng, Andrew J. Allen |
On-Site Speaker (Planned) |
Eric Cockayne |
Abstract Scope |
Bis-dibenzoylmethanato 4,4’-dipyridine nickel, or Ni-Dbm-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 Ni-Dbm-Bpy host with chlorobenzene as a guest, but were unable to obtain sufficiently large single-crystal samples of empty Ni-Dbm-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 Ni-Ddm-Bpy, and the favored positions of CO2 at low pressures. The origin of the extreme flexibility and the observed phase transition in this system is discussed in light of our results. |