Computational investigation of reactive to nonreactive capture of carbon dioxide by oxygen-containing Lewis bases

Journal of Physical Chemistry A

Volumn 114, Issue 43, 2010, Pages 11761-11767

  Teague, Craig M ^a,b   Dai, Sheng ^b,c   Jiang, De En ^b  

^a Hospital for Special Surgery   (United States)

^b OAK RIDGE NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF TENNESSEE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC CHARGE; CAPTURE SYSTEM; COMPUTATIONAL INVESTIGATION; COMPUTATIONAL STUDIES; INTERACTION ENERGIES; LEWIS BASE; LEWIS BASIS; OVER CURRENT; OXYGEN ATOM; ROOM TEMPERATURE IONIC LIQUIDS;

CARBON DIOXIDE; CARBON DIOXIDE PROCESS; IONIC LIQUIDS; OXYGEN;

NEGATIVE IONS;

ANION; CARBON DIOXIDE; CYCLOHEXANOL DERIVATIVE; IONIC LIQUID; OXYGEN; PHENOL DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY;

ANIONS; CARBON DIOXIDE; CYCLOHEXANOLS; IONIC LIQUIDS; MOLECULAR STRUCTURE; OXYGEN; PHENOLS; QUANTUM THEORY;

EID: 78049523206     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp1056072     Document Type: Article

References (45)

1. Department of Energy-Carbon Sequestration. http://www.energy.gov/ sciencetech/carbonsequestration.htm. Accessed May 2010.
2. Ritter, S. K. Chem. Eng. News 2010, 26 July) 36
3. McCann, N.; Maeder, M.; Attalla, M. Ind. Eng. Chem. Res. 2008, 47, 2002
4. Bara, J. E.; Camper, D. E.; Gin, D. L.; Noble, R. D. Acc. Chem. Res. 2010, 43, 152
5. Bates, E. D.; Mayton, R. D.; Ntai, I.; Davis, J. H. J. Am. Chem. Soc. 2002, 124, 926
6. Zhang, J.; Zhang, S.; Dong, K.; Zhang, Y.; Shen, Y.; Lv, X. Chem.-Eur. J. 2006, 12, 4021
7. Gutowski, K. E.; Maginn, E. J. J. Am. Chem. Soc. 2008, 130, 14690
8. Kirk-Othmer Encyclopedia of Chemical Technology, 5th ed.; Wiley-Interscience: Hoboken, NJ, 2004; Vol. 2.
9. Alejandre, J.; Rivera, J. L.; Mora, M. A.; de la Garza, V. J. Phys. Chem. B 2000, 104, 1332
10. da Silva, E. F.; Svendsen, H. F. Ind. Eng. Chem. Res. 2006, 45, 2497
11. Cadena, C.; Anthony, J. L.; Shah, J. K.; Morrow, T. I.; Brennecke, J. F.; Maginn, E. J. J. Am. Chem. Soc. 2004, 126, 5300
12. Muldoon, M. J.; Aki, S. N. V. K.; Anderson, J. L.; Dixon, J. K.; Brennecke, J. F. J. Phys. Chem. B 2007, 111, 9001
13. Anderson, J. L.; Dixon, J. K.; Brennecke, J. F. Acc. Chem. Res. 2007, 40, 1208
14. Gurkan, B. E.; de la Fuente, J. C.; Mindrup, E. M.; Ficke, L. E.; Goodrich, B. F.; Price, E. A.; Schneider, W. F.; Brennecke, J. F. J. Am. Chem. Soc. 2010, 132, 2116
15. Wang, C.; Mahurin, S. M.; Luo, H.; Baker, G. A.; Li, H.; Dai, S. Green Chem. 2010, 12, 870
16. Wang, C.; Luo, H.; Jiang, D.-e.; Li, H.; Dai, S. Angew. Chem., Int. Ed. 2010, 49, 5978
17. Jessop, P. G.; Heldebrant, D. J.; Li, X.; Eckert, C. A.; Liotta, C. L. Nature 2005, 436, 1102
18. Ahlrichs, R.; Baer, M.; Haeser, M.; Horn, H.; Koelmel, C. Chem. Phys. Lett. 1989, 162, 165
19. von Arnim, M.; Ahlrichs, R. J. Chem. Phys. 1999, 111, 9183
20. Weigend, F.; Ahlrichs, R. Phys. Chem. Chem. Phys. 2005, 7, 3297
21. Weigend, F. Phys. Chem. Chem. Phys. 2006, 8, 1057
22. Weigend, F.; Haser, M.; Patzelt, H.; Ahlrichs, R. Chem. Phys. Lett. 1998, 294, 143
23. Mulliken, R. S. J. Chem. Phys. 1962, 36, 3428
24. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899
25. Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735
26. Schaftenaar, G.; Noordik, J. H. J. Comput.-Aided Mol. Des. 2000, 14, 123
27. Humphrey, W.; Dalke, A.; Schulten, K. J. Mol. Graphics 1996, 14, 33
28. Treutler, O.; Ahlrichs, R. J. Chem. Phys. 1995, 102, 346
29. von Arnim, M.; Ahlrichs, R. J. Comput. Chem. 1998, 19, 1746
30. Becke, A. D. Phys. Rev. A 1988, 38, 3098
31. Perdew, J. P. Phys. Rev. B 1986, 33, 8822
32. Perdew, J. P. Phys. Rev. B 1986, 34, 7406
33. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785
34. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
35. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623
36. Weigend, F.; Haser, M. Theor. Chem. Acc. 1997, 97, 331
37. Jensen, F. Introduction to Computational Chemistry, 2nd ed.; Wiley: Hoboken, NJ, 2007.
38. Bouchoux, G. Mass Spectrom. Rev. 2007, 26, 775
39. Bowen, J. P.; Sorensen, J. B.; Kirschner, K. N. J. Chem. Educ. 2007, 84, 1225
40. Cramer, C. J. Essentials of Computational Chemistry, 2nd ed.; Wiley: Hoboken, NJ, 2004.
41. Sousa, S. F.; Fernandes, P. A.; Ramos, M. J. J. Phys. Chem. A 2007, 111, 10439
42. Koch, W.; Holthausen, M. C. A Chemist's Guide to Density Functional Theory, 2nd ed.; Wiley-VCH: New York, 2001.
43. Galabov, B.; Bobadova-Parvanova, P. J. Phys. Chem. A 1999, 103, 6793
44. Dimitrova, V.; Ilieva, S.; Galabov, B. J. Phys. Chem. A 2002, 106, 11801
45. Galabov, B.; Ilieva, S.; Schaefer, H. F., III J. Org. Chem. 2006, 71, 6382