Nada H. Alsmail
Analysis of High and Selective Uptake of CO2in an Oxamide-Containing {Cu2(OOCR)4}-Based Metal-Organic Framework
Alsmail, Nada H.; Suyetin, Mikhail; Yan, Yong; Cabot, Rafel; Krap, Christina P.; L�, Jian; Easun, Timothy L.; Bichoutskaia, Elena; Lewis, William; Blake, Alexander J.; Schr�der, Martin
Authors
Mikhail Suyetin
Yong Yan
Rafel Cabot
Christina P. Krap
Jian L�
Timothy L. Easun
Professor ELENA BESLEY ELENA.BESLEY@NOTTINGHAM.AC.UK
Professor of Theoretical Computational Chemistry
William Lewis
Alexander J. Blake
Martin Schr�der
Abstract
The porous framework [Cu2(H2O)2L].4H2O.2DMA ((H¬4¬L = oxalylbis(azanediyl)diisophthalic acid; DMA = N,N-dimethylacetamide), denoted NOTT-125, is formed by connection of {Cu2(RCOO)4} paddlewheels with the isophthalate linkers in L4-. A single crystal structure determination reveals that NOTT-125 crystallises in monoclinic cell with a = 27.9161(6) Å, b = 18.6627(4) Å and c = 32.3643(8) Å, space group P2 (1)/c. The structure of this material shows fof topology, which can be viewed as the packing of two types of cages (Cage A and Cage B) in 3-dimensional space. Cage A is constructed by twelve {Cu2(OOCR)4} paddlewheels and six linkers to form an ellipsoid-shaped cavity approximately 24.0 Å along its long axis and 9.6 Å across the central diameter. Cage B consists of six {Cu2(OOCR)4} units and twelve linkers with a spherical diameter of 12.7 Å taking into account the van der Waals radii of the atoms. NOTT-125 incorporates oxamide functionality within the pore walls, and this, combined with high porosity in the desolvated NOTT-125a, is responsible for excellent CO2 uptake (40.1 wt% at 273 K and 1 bar) and selectivity for CO2 over CH4 or N2. Grand canonical Monte Carlo (GCMC) simulations show excellent agreement with the experimental gas isotherm data, and a computational study into the specific interactions and binding energies of both CO2 and CH4 with the linkers in NOTT-125 reveals a set of strong interactions between CO2 and the oxamide motif, which are not possible with a single amide.
Citation
Alsmail, N. H., Suyetin, M., Yan, Y., Cabot, R., Krap, C. P., Lü, J., …Schröder, M. (2014). Analysis of High and Selective Uptake of CO2in an Oxamide-Containing {Cu2(OOCR)4}-Based Metal-Organic Framework. Chemistry - A European Journal, 20(24), 7317-7324. https://doi.org/10.1002/chem.201304005
Journal Article Type | Article |
---|---|
Acceptance Date | Jan 12, 2014 |
Online Publication Date | May 7, 2014 |
Publication Date | Jun 10, 2014 |
Deposit Date | Aug 27, 2015 |
Publicly Available Date | Aug 27, 2015 |
Journal | Chemistry - A European Journal |
Print ISSN | 0947-6539 |
Electronic ISSN | 1521-3765 |
Publisher | Wiley |
Peer Reviewed | Not Peer Reviewed |
Volume | 20 |
Issue | 24 |
Pages | 7317-7324 |
DOI | https://doi.org/10.1002/chem.201304005 |
Keywords | Metal-organic framework, CO2, methane, copper, isophthalate, carboxylic acid, amide |
Public URL | https://nottingham-repository.worktribe.com/output/729076 |
Publisher URL | http://onlinelibrary.wiley.com/doi/10.1002/chem.201304005/abstract |
Related Public URLs | http://www.interscience.wiley.com |
Additional Information | This is the pre-peer reviewed version of the following article:Analysis of high and selective uptake of CO2 in an oxamide-containing {Cu2(OOCR)4}-based metal-organic framework / Alsmail, N.H., Suyetin, M., Yan, Y., Cabot, R., Krap, C.P., Lü, J., Easun, T.L., Bichoutskaia, E., Lewis, W., Blake, A. J. and Schröder, M. Chemistry : a European Journal (2014), 20: 7317–7324 which has been published in final form at http://onlinelibrary.wiley.com/doi/10.1002/chem.201304005/abstract |
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