Impact of ligands on CO2 adsorption in metal-organic frameworks: First principles study of the interaction of CO2 with functionalized benzenes. II. Effect of polar and acidic substituents

Journal of Chemical Physics

Volumn 132, Issue 4, 2010, Pages

  Torrisi, Antonio ^a   Mellot Draznieks, Caroline ^a   Bell, Robert G ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ACIDIC PROTON; AROMATIC MOLECULES; FIRST-PRINCIPLES STUDY; FUNCTIONALIZED; H-BONDING; HYDROGEN BOND INTERACTION; INTERMOLECULAR INTERACTIONS; LINKER MOLECULES; LONE PAIR; LOW PRESSURES; METAL ORGANIC FRAMEWORK; METAL ORGANIC FRAMEWORK MATERIALS; QUADRUPOLE INTERACTIONS;

ADSORPTION; AROMATIC COMPOUNDS; BENZENE; DENSITY FUNCTIONAL THEORY; HYDROGEN; HYDROGEN BONDS; MOLECULES; NUCLEAR ENERGY; OXYGEN; POTENTIAL ENERGY;

BINDING ENERGY;

EID: 75749139360     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3276105     Document Type: Article

References (30)

1. G. F́rey, C. Mellot-Draznieks, C. Serre, and F. Millange, Acc. Chem. Res. ACHRE4 0001-4842 38, 217 (2005). 10.1021/ar040163i (Pubitemid 40792584)
2. M. J. Rosseinsky, Microporous Mesoporous Mater. MIMMFJ 1387-1811 73, 15 (2004). 10.1016/j.micromeso.2003.05.001 (Pubitemid 38945992)
3. J. L. C. Rowsell and O. M. Yaghi, Microporous Mesoporous Mater. MIMMFJ 1387-1811 73, 3 (2004). 10.1016/j.micromeso.2004.03.034 (Pubitemid 38945991)
4. A. K. Cheetham, C. N. R. Rao, and R. K. Feller, Chem. Commun. (Cambridge) CHCOFS 1359-7345 2006, 4780.
5. S. Kitagawa and K. Uemura, Chem. Soc. Rev. CSRVBR 0306-0012 34, 109 (2005). 10.1039/b313997m (Pubitemid 40311444)
6. M. Latroche, S. Surble, C. Serre, C. Mellot-Draznieks, P. Lllewellyn, J. -H. Lee, J. -S. Chang, S. H. Jhung, and G. F́rey, Angew. Chem., Int. Ed. ACIEF5 1433-7851 45, 8227 (2006). 10.1002/anie.200600105 (Pubitemid 44974171)
7. A. Torrisi, C. Mellot-Draznieks, and R. G. Bell, J. Chem. Phys. JCPSA6 0021-9606 130, 194703 (2009). 10.1063/1.3120909
8. T. Sagara, J. Klassen, J. Ortony, and E. Ganz, J. Chem. Phys. JCPSA6 0021-9606 123, 014701 (2005). 10.1063/1.1944730 (Pubitemid 41037069)
9. M. Eddaoudi, J. Kim, N. L. Rosi, D. Vodak, J. Wachter, M. O'Keeffe, and O. M. Yaghi, Science SCIEAS 0036-8075 295, 469 (2002). 10.1126/science.1067208 (Pubitemid 34101630)
10. Y. H. Jhon, M. Cho, H. R. Jeon, I. Park, R. Chang, J. L. Rowsell, and J. Kim, J. Phys. Chem. C JPCCCK 1932-7447 111, 16618 (2007). 10.1021/jp0749470 (Pubitemid 350150003)
11. R. C. Lochan and M. Head-Gordon, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 8, 1357 (2006). 10.1039/b515409j
12. R. Banerjee, H. Furukawa, D. Britt, C. Knobler, M. O'Keeffe, and O. M. Yaghi, J. Am. Chem. Soc. JACSAT 0002-7863 131, 3875 (2009). 10.1021/ja809459e
13. R. Banerjee, A. Phan, B. Wang, C. Knobler, H. Furukawa, M. O'Keeffe, and O. M. Yaghi, Science SCIEAS 0036-8075 319, 939 (2008). 10.1126/science.1152516 (Pubitemid 351263761)
14. S. Bourrelly, P. L. Llewellyn, C. Serre, F. Millange, T. Loiseau, and G. F́rey, J. Am. Chem. Soc. JACSAT 0002-7863 127, 13519 (2005). 10.1021/ja054668v (Pubitemid 41401202)
15. S. Surbĺ, F. Millange, C. Serre, T. Düren, M. Latroche, S. Bourelly, P. Lllewellyn, and G. F́rey, J. Am. Chem. Soc. JACSAT 0002-7863 128, 14889 (2006). 10.1021/ja064343u (Pubitemid 44851628)
16. Q. Yang and C. Zhong, J. Phys. Chem. B JPCBFK 1089-5647 109, 11862 (2005). 10.1021/jp051903n
17. D. S. Coombes, F. Cora, C. Mellot-Draznieks, and R. G. Bell, J. Phys. Chem. C JPCCCK 1932-7447 113, 544 (2009). 10.1021/jp809408x
18. F. Salles, A. Ghoufi, G. Maurin, R. G. Bell, C. Mellot-Draznieks, and G. F́rey, Angew. Chem., Int. Ed. ACIEF5 1433-7851 47, 8487 (2008). 10.1002/anie.200803067
19. N. A. Ramsahye, G. Maurin, S. Bourelly, P. Lllewellyn, C. Serre, T. Loiseau, T. Devic, and G. F́rey, J. Phys. Chem. C JPCCCK 1932-7447 112, 514 (2008). 10.1021/jp075782y (Pubitemid 351189893)
20. N. A. Ramsahye, G. Maurin, S. Bourrelly, P. Lllewellyn, T. Loiseau, and G. F́rey, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 9, 1059 (2007). 10.1039/b613378a
21. S. S. Han, W. -Q. Deng, and W. A. Goddard, Angew. Chem. ANCEAD 0044-8249 119, 6405 (2007). 10.1002/ange.200700303
22. B. Delley, J. Chem. Phys. JCPSA6 0021-9606 113, 7756 (2000). 10.1063/1.1316015 (Pubitemid 32023170)
23. F. Negri and N. Saendig, Theor. Chem. Acc. TCACFW 1432-881X 118, 149 (2007). 10.1007/s00214-007-0254-1
24. S. Tsuzuki and H. P. Luthi, J. Chem. Phys. JCPSA6 0021-9606 114, 3949 (2001). 10.1063/1.1344891 (Pubitemid 32255018)
25. U. C. Singh and P. A. Kollman, J. Comput. Chem. JCCHDD 0192-8651 5, 129 (1984). 10.1002/jcc.540050204
26. P. Raveendran and S. L. Wallen, J. Am. Chem. Soc. JACSAT 0002-7863 124, 12590 (2002). 10.1021/ja0174635 (Pubitemid 35204586)
27. Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Theory Comput. JCTCCE 1549-9618 2, 364 (2006). 10.1021/ct0502763
28. Y. Zhao and D. G. Truhlar, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 7, 2701 (2005). 10.1039/b507036h (Pubitemid 41040243)
29. S. F. Boys and F. Bernardi, Mol. Phys. MOPHAM 0026-8976 19, 553 (1970). 10.1080/00268977000101561
30. B. Delley, J. Chem. Phys. JCPSA6 0021-9606 92, 508 (1990). 10.1063/1.458452