Quantifying cooperative intermolecular interactions for improved carbon dioxide capture materials

Journal of Chemical Physics

Volumn 135, Issue 6, 2011, Pages

  De Lange, Katrina M ^a   Lane, Joseph R ^a  

^a UNIVERSITY OF WAIKATO   (New Zealand)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION SITE; BASIS SETS; CARBON DIOXIDE CAPTURE; CCSD; COUPLED-CLUSTER SINGLES; ELECTRON-ACCEPTING; ELECTRON-DONATING; ELECTRON-RICH; GASPHASE; GEOMETRIC PARAMETER; INTERACTION ENERGIES; INTERMOLECULAR DISTANCE; INTERMOLECULAR INTERACTIONS; LEWIS ACID; LEWIS BASE; NANOPOROUS MATERIALS; OXYGEN ATOM; TOTAL INTERACTION ENERGY;

ADSORPTION; CARBON DIOXIDE; GEOMETRY; NANOPORES; PLASMA INTERACTIONS; POROUS MATERIALS;

COMPLEXATION;

EID: 80051910050     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3624363     Document Type: Article

References (46)

1. S. Keskin, T. M. van Heest, and D. S. Sholl, ChemSusChem 3, 879 (2010). 10.1002/cssc.201000114
2. C. Lastoskie, Science 330, 595 (2010). 10.1126/science.1198066
3. D. B. Dell Amico, F. Calderazzo, L. Labella, F. Marchetti, and G. Pampaloni, Chem. Rev. 103, 3857 (2003). 10.1021/cr940266m
4. A. E. Ashley, A. L. Thompson, and D. O'Hare, Angew. Chem., Int. Ed. 48, 9839 (2009). 10.1002/anie.200905466
5. G. Menard and D. W. Stephan, J. Am. Chem. Soc. 132, 1796 (2010). 10.1021/ja9104792
6. J. L. C. Rowsell and O. M. Yaghi, Microporous Mesoporous Mater. 73, 3 (2004). 10.1016/j.micromeso.2004.03.034 (Pubitemid 38945991)
7. B. Wang, A. P. Cote, H. Furukawa, M. O'Keeffe, and O. M. Yaghi, Nature (London) 453, 207 (2008). 10.1038/nature06900 (Pubitemid 351667981)
8. J. C. Hicks, J. H. Drese, D. J. Fauth, M. L. Gray, G. Qi, and C. W. Jones, J. Am. Chem. Soc. 130, 2902 (2008). 10.1021/ja077795v (Pubitemid 351455938)
9. V. Ramanathan, S. S. Iremonger, G. K. H. Shimizu, P. G. Boyd, S. Alavi, and T. K. Woo, Science 330, 650 (2010). 10.1126/science.1194237
10. D. M. D. D'Alessandro, B. Smit, and J. R. Long, Angew. Chem., Int. Ed. 49, 6058 (2010). 10.1002/anie.201000431
11. A. O. Yazaydin, A. I. Benin, S. A. Faheem, P. Jakubczak, J. J. Low, R. R. Willis, and R. Q. Snurr, Chem. Mater. 21, 1425 (2009). 10.1021/cm900049x
12. N. A. Ramsahye, G. Maurin, S. Bourrelly, P. L. Llewellyn, T. Devic, C. Serre, T. Loiseau, and G. Ferey, Adsorption 13, 461 (2007). 10.1007/s10450-007- 9025-5 (Pubitemid 350197831)
13. P. D. C. Dietzel, V. Besikiotis, and R. Blom, J. Mater. Chem. 19, 7362 (2009). 10.1039/b911242a
14. D. Britt, H. Furukawa, B. Wang, T. G. Glover, and O. M. Yaghi, Proc. Natl. Am. Soc. U.S.A. 106, 20637 (2009). 10.1073/pnas.0909718106
15. V. Ramanathan, S. S. Iremonger, K. W. Dawson, and G. K. H. Shimizu, Chem. Commun. 2009, 5230.
16. A. Demessence, D. M. D'Alessandro, M. L. Foo, and J. R. Long, J. Am. Chem. Soc. 131, 8784 (2009). 10.1021/ja903411w
17. M. A. Blatchford, P. Raveendran, and S. L. Wallen, J. Am. Chem. Soc. 124, 14818 (2002). 10.1021/ja027337g (Pubitemid 36014069)
18. S. L. Raveendran and P. Wallen, J. Am. Chem. Soc. 124, 7274 (2002). 10.1021/ja025508b (Pubitemid 34670428)
19. P. Van Ginderen, W. A. Herrebout, and B. J. van der Veken, J. Phys. Chem. A 107, 5391 (2003). 10.1021/jp034553i
20. M. A. Blatchford, P. Raveendran, and S. L. Wallen, J. Phys. Chem. A 107, 10311 (2003). 10.1021/jp027208m
21. K. H. Kim and Y. Kim, J. Phys. Chem. A 112, 1596 (2008). 10.1021/jp709648q (Pubitemid 351316261)
22. S. L. Raveendran and P. Wallen, J. Phys. Chem. B 107, 1473 (2003). 10.1021/jp027026s
23. M. Saharay and S. Balasubramanian, J. Phys. Chem. B. 110, 3782 (2006). 10.1021/jp053839f
24. R. Rivelino, J. Phys. Chem. A 112, 161 (2008). 10.1021/jp7105154 (Pubitemid 351184572)
25. J. C. Meredith, K. P. Johnston, J. M. Seminario, S. G. Kazarian, and C. A. Eckert, J. Phys. Chem. 100, 10837 (1996). 10.1021/jp953161b
26. K. D. Vogiatzis, A. Mavrandonakis, W. Klopper, and G. E. Froudakis, ChemPhysChem 10, 374 (2009). 10.1002/cphc.200800583
27. A. Torrisi, C. Mellot-Draznieks, and R. G. Bell, J. Chem. Phys. 130, 194703 (2009). 10.1063/1.3120909
28. A. Torrisi, C. Mellot-Draznieks, and R. G. Bell, J. Chem. Phys. 132, 044705 (2010). 10.1063/1.3276105
29. G. Adler, T. B. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007). 10.1063/1.2817618 (Pubitemid 350262191)
30. MOLPRO, a package of ab initio programs designed by H.-J. Werner and P. J. Knowles, version 2010.1, R. D. Amos, A. Bernhardsson, A. Berning
31. K. A. Peterson, T. B. Adler, and H.-J. Werner, J. Chem. Phys. 128, 084102 (2008). 10.1063/1.2831537 (Pubitemid 351328677)
32. J. R. Lane and H. G. Kjaergaard, J. Chem. Phys. 131, 034307 (2009). 10.1063/1.3159672
33. K. de Lange and J. Lane, J. Chem. Phys. 134, 034301 (2011). 10.1063/1.3526956
34. F. R. Manby, J. Chem. Phys. 119, 4607 (2003). 10.1063/1.1594713
35. H.-J. Werner, T. B. Adler, and F. R. Manby, J. Chem. Phys. 126, 164102 (2007). 10.1063/1.2712434 (Pubitemid 46685434)
36. F. Weigend, A. Khn, and C. Httig, J. Chem. Phys. 116, 3175 (2002). 10.1063/1.1445115 (Pubitemid 34221281)
37. F. Weigend, Phys. Chem. Chem. Phys. 4, 4285 (2002). 10.1039/b204199p
38. K. E. Yousaf and K. A. Peterson, J. Chem. Phys. 129, 184108 (2008). 10.1063/1.3009271
39. O. Marchetti and H.-J. Werner, J. Phys. Chem. A 113, 11580 (2009). 10.1021/jp9059467
40. S. Ten-no, Chem. Phys. Lett. 398, 56 (2004). 10.1016/j.cplett.2004.09.041
41. D. P. Tew and W. Klopper, J. Chem. Phys. 125, 094302 (2006). 10.1063/1.2338037 (Pubitemid 44370706)
42. D. Feller, K. A. Peterson, and J. G. Hill, J. Chem. Phys. 133, 184102 (2010). 10.1063/1.3491809
43. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision A.1, Gaussian, Inc., Wallingford, CT, 2009.
44. See supplementary material at http://dx.doi.org/10.1063/1.3624363 E-JCPSA6-135-039130 for images of all complexes optimized with the CCSD(T)-F12a/VDZ-F12 method; XY correlation plots for interaction energy and cooperative interaction energy; XY correlation plots for interaction energy and selected intramolecular geometric parameters; XY correlation plots for cooperative interactive energy and selected intermolecular geometric parameters; selected B3LYP/aug-cc-pVTZ NBO atomic charges and the magnitude of charge transfer.
45. G. Knizia, T. B. Adler, and H.-J. Werner, J. Chem. Phys. 130, 054104 (2009). 10.1063/1.3054300
46. H. Wu, J. M. Simmons, G. Srinivas, W. Zhou, and T. Yildirim, J. Phys. Chem. Lett. 1, 1946 (2010). 10.1021/jz100558r