Assessment of dispersion-improved exchange-correlation functionals for the simulation of CO2 binding by alcoholamines

International Journal of Quantum Chemistry

Volumn 114, Issue 12, 2014, Pages 805-812

  Li, Hsueh Chien ^a   Chai, Jeng Da ^b   Tsai, Ming Kang ^a  

^a NATIONAL TAIWAN NORMAL UNIVERSITY   (Taiwan)

^b NATIONAL TAIWAN UNIVERSITY   (Taiwan)

Author keywords

alcoholamines; density functional theory

Indexed keywords

BINDING ENERGY; COMPLEXATION; DENSITY FUNCTIONAL THEORY; DESIGN FOR TESTABILITY; DISPERSIONS; GEOMETRY; HYDROGEN BONDS; OPTIMIZATION;

ALCOHOLAMINES; BIMOLECULAR REACTION; EXCHANGE-CORRELATION FUNCTIONALS; EXCHANGE-CORRELATIONS; GENERALIZED GRADIENT APPROXIMATIONS; NUCLEOPHILIC ATTACK; OPTIMIZED GEOMETRIES; POLARIZABLE CONTINUUMS;

CARBON DIOXIDE;

EID: 84899966310     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.24670     Document Type: Article

References (51)

1. J. T. Murphy, A. P. Jones, DOE/NETL Annual Report, 2009. Available at: http://www.netl.doe.gov. Accessed on September 17, 2013.
2. M. Caplow, J. Am. Chem. Soc. 1968, 90, 6795.
3. H. Hikita, S. Asai, Y. Katsu, S. Ikuno, AIChe J. 1979, 25, 793.
4. P. V. Danckwerts, Chem. Eng. Sci. 1979, 34, 443.
5. E. Alper, Ind. Eng. Chem. Res. 1990, 29, 1725.
6. S. H. Ali, Int. J. Chem. Kinet. 2005, 37, 391.
7. D. E. Penny, T. J. Ritter, J. Chem. Soc., Faraday Trans. 1983, 79, 2103.
8. H. Hikita, S. Asai, H. Ishikawa, M. Honda, Chem. Eng. J. 1977, 13, 7.
9. J. -G. Shim, J. -H. Kim, Y. H. Jhon, J. Kim, K. -H. Cho, Ind. Eng. Chem. Res. 2009, 48, 2172.
10. E. F. da Silva, H. F. Svendsen, Ind. Eng. Chem. Res. 2004, 43, 3413.
11. P. M. M. Blauwhoff, G. F. Versteeg, W. P. M. Vanswaaij, Chem. Eng. Sci. 1983, 38, 1411.
12. B. Arstad, R. Blom, O. Swang, J. Phys. Chem. A 2007, 111, 1222.
13. H. -B. Xie, Y. Zhou, Y. Zhang, J. K. Johnson, J. Phys. Chem. A 2010, 114, 11844.
14. W. Conway, X. Wang, D. Fernandes, R. Burns, G. Lawrance, G. Puxty, M. Maeder, J. Phys. Chem. A 2011, 115, 14340.
15. C. A. Guido, F. Pietrucci, G. A. Gallet, W. Andreoni, J. Chem. Theory Comput. 2013, 9, 28.
16. H. Yamada, Y. Matsuzaki, T. Higashii, S. Kazama, J. Phys. Chem. A 2011, 115, 3079.
17. S. Gangarapu, A. T. M. Marcelis, H. Zuilhof, Chemphyschem 2012, 13, 3973.
18. P. Jackson, A. Beste, M. Attalla, Struct. Chem. 2011, 22, 537.
19. K. R. Jorgensen, T. R. Cundari, A. K. Wilson, J. Phys. Chem. A 2012, 116, 10403.
20. H. B. Xie, J. K. Johnson, R. J. Perry, S. Genovese, B. R. Wood, J. Phys. Chem. A 2011, 115, 342.
21. S. -W. Park, H. -B. Cho, I. -J. Sohn, H. Kumazawa, Sep. Sci. Technol. 2002, 37, 639.
22. Y. Zhao, D. G. Truhlar, J. Chem. Theory Comput. 2006, 2, 1009.
23. K. E. Riley, M. Pitonak, P. Jurecka, P. Hobza, Chem. Rev. 2010, 110, 5023.
24. O. A. Vydrov, T. Van Voorhis, J. Chem. Theory Comput. 2012, 8, 1929.
25. G. A. DiLabio, E. R. Johnson, A. Otero-de-la-Roza, Phys. Chem. Chem. Phys. 2013, 15, 12821.
26. P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. 2006, 8, 1985.
27. J. Rezac, K. E. Riley, P. Hobza, J. Chem. Theory Comput. 2011, 7, 3466.
28. P. Jurečka, P. Hobza, Chem. Phys. Lett. 2002, 365, 89.
29. P. Hobza, J. Šponer, J. Am. Chem. Soc. 2002, 124, 11802.
30. I. Dabkowska, P. Jurecka, P. Hobza, J. Chem. Phys. 2005, 122, 204322.
31. I. D. Mackie, G. A. DiLabio, J. Chem. Phys. 2011, 135, 134318.
32. T. Yanai, D. P. Tew, N. C. Handy, Chem. Phys. Lett. 2004, 393, 51.
33. O. A. Vydrov, G. E. Scuseria, J. Chem. Phys. 2006, 125, 234109.
34. O. A. Vydrov, J. Heyd, A. V. Krukau, G. E. Scuseria, J. Chem. Phys. 2006, 125, 074106.
35. O. A. Vydrov, G. E. Scuseria, J. P. Perdew, J. Chem. Phys. 2007, 126, 154109.
36. J. D. Chai, M. Head-Gordon, J. Chem. Phys. 2008, 128, 084106.
37. J. D. Chai, M. Head-Gordon, Phys. Chem. Chem. Phys. 2008, 10, 6615.
38. A. D. Becke, Phys. Rev. A 1988, 38, 3098.
39. C. T. Lee, W. T. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
40. A. D. Becke, J. Chem. Phys. 1997, 107, 8554.
41. A. D. Becke, J. Chem. Phys. 1993, 98, 5648.
42. S. Grimme, J. Comput. Chem. 2006, 27, 1787.
43. S. Grimme, J. Antony, S. Ehrlich, H. Krieg, J. Chem. Phys. 2010, 132, 154104.
44. Y. Zhao, D. G. Truhlar, J. Phys. Chem. A 2005, 109, 5656.
45. Y. Zhao, D. G. Truhlar, Theor. Chem. Acc. 2008, 120, 215.
46. Y. Zhao, D. G. Truhlar, J. Phys. Chem. A 2006, 110, 5121.
47. Y. Zhao, D. G. Truhlar, J. Phys. Chem. A 2006, 110, 13126.
48. Y. Zhao, D. G. Truhlar, J. Chem. Phys. 2006, 125, 194101.
49. T. Schwabe, S. Grimme, Phys. Chem. Chem. Phys. 2007, 9, 3397.
50. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. J. A. Montgomery, J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, Ö. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, D. J. Fox, Gaussian 09; Gaussian, Inc.: Wallingford CT, 2009.
51. M. Valiev, E. J. Bylaska, N. Govind, K. Kowalski, T. P. Straatsma, H. J. J. Van Dam, D. Wang, J. Nieplocha, E. Apra, T. L. Windus, W. de Jong, Comput. Phys. Commun. 2010, 181, 1477.