Computational studies of molecular hydrogen binding affinities: The role of dispersion forces, electrostatics, and orbital interactions

Physical Chemistry Chemical Physics

Volumn 8, Issue 12, 2006, Pages 1357-1370

  Lochan, Rohini C ^a   Head Gordon, Martin ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN; LIGAND; METAL;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRICITY; GREENHOUSE EFFECT; HYDROGEN BOND;

ELECTROSTATICS; GREENHOUSE EFFECT; HYDROGEN; HYDROGEN BONDING; LIGANDS; METALS; MODELS, MOLECULAR;

EID: 33745444186     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b515409j     Document Type: Review

References (102)

1. R. Coontz and B. Hanson, Science, 2004, 305, 957-957.
2. L. Schlapbach, M RS Bull., 2002, 27, 675.
3. L. Schlapbach and A. Zuttel, Nature, 2001, 414, 353-358.
4. L. Zhou, Renew. Sust. Energ. Rev., 2005, 9, 395-408.
5. A. Zuttel, Naturwissenschaften, 2004, 91, 157-172.
6. M. Fichtner, Adv. Eng. Mater., 2005, 7, 443-455.
7. Explanations of FreedomCAR/DOE hydrogen storage technical targets, http://www.eere.energy.gov/hydrogenandfuelcells/pdfs/ freedomcar_targets_explanations.pdf, Jan 2005.
8. W. Grochala and P. P. Edwards, Chem. Rev., 2004, 104, 1283-1315.
9. F. Schuth, B. Bogdanovic and M. Felderhoff, Chem. Commun., 2004, 2249-2258.
10. L. Gagliardi and P. Pyykko, J. Am. Chem. Soc., 2004, 126, 15014-15015.
11. P. Chen, Z. T. Xiong, J. Z. Luo, J. Y. Lin and K. L. Tan, Nature, 2002, 420, 302-304.
12. P. Chen, Z. T. Xiong, J. Z. Luo, J. Y. Lin and K. L. Tan, J. Phys. Chem. B, 2003, 107, 10967-10970.
13. J. F. Herbst and L. G. Hector, Phys. Rev. B, 2005, 72.
14. T. Ichikawa, N. Hanada, S. Isobe, H. Y. Leng and H. Fujii, J. Phys. Chem. B, 2004, 108, 7887-7892.
15. J. Baumann, E. Baitalow and G. Wolf, Thermochim. Acta, 2005, 430, 9-14.
16. A. Gutowska, L. Y. Li, Y. S. Shin, C. M. M. Wang, X. H. S. Li, J. C. Linehan, R. S. Smith, B. D. Kay, B. Schmid, W. Shaw, M. Gutowski and T. Autrey, Angew. Chem., Int. Ed., 2005, 44, 3578-3582.
17. M. Gutowski and T. Autrey, Prepr. Pap.-Am. Chem. Soc., Div. Fuel Chem., 2004, 49, 275-276.
18. G. Wolf, J. Baumann, F. Baitalow and F. P. Hoffmann, Thermochim. Acta, 2000, 343, 19-25.
19. C. Liu and H. M. Cheng, J. Phys. D: Appl. Phys., 2005, 38, R231-R252.
20. J. L. C. Rowsell and O. M. Yaghi, Angew. Chem., Int. Ed., 2005, 44, 4670-4679.
21. V. B. Kazansky, V. Y. Borokov, A. I. Serykh, R. A. van Santen and P. J. Stobbelaar, Phys. Chem. Chem. Phys., 1999, 1, 2881-2886.
22. H. W. Langmi, A. Walton, M. M. Al-Mamouri, S. R. Johnson, D. Book, J. D. Speight, P. P. Edwards, I. Gameson, P. A. Anderson and I. R. Harris, J. Alloys Compd., 2003, 356, 710-715.
23. J. Weitkamp, M. Fritz and S. Ernst, Int. J. Hydrogen Energy, 1995, 20, 967-970.
24. G. J. Kubas, Metal Dihydrogen and σ-bond Complexes: Structure, Theory, and Reactivity, Kluwer Academic/Plenum Publishers, New York, 2001.
25. Q. Y. Wang and J. K. Johnson, J. Phys. Chem. B, 1999, 103, 277-281.
26. A. C. Dillon, K. M. Jones, T. A. Bekkedahl, C. H. Kiang, D. S. Bethune and M. J. Heben, Nature, 1997, 386, 377-379.
27. M. Becher, M. Haluska, M. Hirscher, A. Quintel, V. Skakalova, U. Dettlaff-Weglikovska, X. Chen, M. Hulman, Y. Choi, S. Roth, V. Meregalli, M. Parrinello, R. Strobel, L. Jorissen, M. M. Kappes, J. Fink, A. Zuttel, I. Stepanek and P. Bernierg, C. R. Phys., 2003, 4, 1055-1062.
28. H. M. Cheng, Q. H. Yang and C. Liu, Carbon, 2001, 39, 1447-1454.
29. M. Conte, P. Prosini and S. Passerini, Mater. Sci. Eng., B, 2004, 108, 2-8.
30. G. E. Froudakis, J. Phys.: Condens. Matter, 2002, 14, R453-R465.
31. M. Hirscher and M. Becher, J. Nanosci. Nanotechnol., 2003, 3, 3-17.
32. V. Meregalli and M. Parrinello, Appl. Phys. A: Mater. Sci. Process., 2001, 72, 143-146.
33. P. Chen, X. Wu, J. Lin and K. L. Tan, Science, 1999, 285, 91-93.
34. F. E. Pinkerton, B. G. Wicke, C. H. Olk, G. G. Tibbetts, G. P. Meisner, M. S. Meyer and J. F. Herbst, J. Phys. Chem. B, 2000, 104, 9460-9467.
35. R. T. Yang, Carbon, 2000, 38, 623-626.
36. W. Q. Deng, X. Xu and W. A. Goddard, Phys. Rev. Lett., 2004, 92, 166103.
37. G. E. Froudakis, Nano Lett., 2001, 1, 531-533.
38. Y. L. Zhao, R. Q. Zhang and R. S. Wang, Chem. Phys. Lett., 2004, 398, 62-67.
39. Z. H. Zhu, G. Q. Lu and S. C. Smith, Carbon, 2004, 42, 2509-2514.
40. A. Ferre-Vilaplana, J. Chem. Phys., 2005, 122, 214724.
41. A. Ferre-Vilaplana, J. Chem. Phys., 2005, 122, 104709.
42. T. Heine, L. Zhechkov and G. Seifert, Phys. Chem. Chem. Phys., 2004, 6, 980-984.
43. G. J. Kubas, R. R. Ryan, B. I. Swanson, P. J. Vergamini and H. J. Wasserman, J. Am. Chem. Soc., 1984, 106, 451-452.
44. A. W. Ehlers, S. Dapprich, S. F. Vyboishchikov and G. Frenking, Organometallics, 1996, 15, 105-117.
45. D. S. Nemcsok, A. Kovacs; V. M. Rayon and G. Frenking, Organometallics, 2002, 21, 5803-5809.
46. T. Yildirim and S. Ciraci, Phys. Rev. Lett., 2005, 94, 175501.
47. T. Yildirim, J. Iniguez and S. Ciraci, Phys. Rev. B, 2005, 72, 153403.
48. Y. F. Zhao, Y. H. Kim, A. C. Dillon, M. J. Heben and S. B. Zhang, Phys. Rev. Lett., 2005, 94, 155504.
49. M. Barbatti, G. Jalbert and M. A. C. Nascimento, J. Phys. Chem. A, 2002, 106, 551-555.
50. M. Barbatti, G. Jalbert and M. A. C. Nascimento, J. Chem. Phys., 2001, 114, 7066-7072.
51. M. Barbatti, G. Jalbert and M. A. C. Nascimento, J. Chem. Phys., 2001, 114, 2213-2218.
52. J. E. Bushnell, P. R. Kemper and M. T. Bowers, J. Phys. Chem., 1994, 98, 2044-2049.
53. R. Davy, E. Skoumbourdis and T. Kompanchenko, Mol. Phys., 1999, 97, 1263-1271.
54. C. A. Nicolaides and E. D. Simandiras, Comments Inorg. Chem., 1996, 18, 65-75.
55. C. A. Nicolaides and E. D. Simandiras, Chem. Phys. Lett., 1992, 196, 213-219.
56. J. Niu, B. K. Rao, P. Jena and M. Manninen, Phys. Rev. B, 1995, 51, 4475-4484.
57. E. D. Simandiras and C. A. Nicolaides, Chem. Phys. Lett., 1994, 223, 233-239.
58. E. D. Simandiras and C. A. Nicolaides, Chem. Phys. Lett., 1991, 185, 529-534.
59. J. G. Vitillo, A. Damin, A. Zecchina and G. Ricchiardi, J. Chem. Phys., 2005, 122, 114311.
60. D. Y. Hwang and A. M. Mebel, J. Am. Chem. Soc., 2000, 122, 11406-11410.
61. D. Y. Hwang and A. M. Mebel, Chem. Phys. Lett., 2000, 321, 95-100.
62. L. Turker, J. Mol. Struct. (THEOCHEM), 2005, 723, 105-110.
63. L. Turker and S. Gumus, J. Mol. Struct. (THEOCHEM), 2005, 719, 103-107.
64. N. L. Rosi, J. Eckert, M. Eddaoudi, D. T. Vodak, J. Kim, M. O'Keeffe and O. M. Yaghi, Science, 2003, 300, 1127-1129.
65. J. L. C. Rowsell, A. R. Millward, K. S. Park and O. M. Yaghi, J. Am. Chem. Soc., 2004, 126, 5666-5667.
66. Y. Kubota, M. Takata, R. Matsuda, R. Kitaura, S. Kitagawa, K. Kato, M. Sakata and T. C. Kobayashi, Angew. Chem., Int. Ed., 2005, 44, 920-923.
67. G. Garberoglio, A. I. Skoulidas and J. K. Johnson, J. Phys. Chem. B, 2005, 109, 13094-13103.
68. S. Hamel and M. Cote, J. Chem. Phys., 2004, 121, 12618-12625.
69. O. Hübner, A. Gloss, M. Fichtner and W. Klopper, J. Phys. Chem. A, 2004, 108, 3019-3023.
70. T. Sagara, J. Klassen and E. Ganz, J. Chem. Phys., 2004, 121, 12543-12547.
71. T. Sagara, J. Klassen, J. Ortony and E. Ganz, J. Chem. Phys., 2005, 123, 014701.
72. Q. Y. Yang and C. L. Zhong, J. Phys. Chem. B, 2005, 109, 11862-11864.
73. M. Dinca and J. R. Long, J. Am. Chem. Soc., 2005, 127, 9376-9377.
74. CRC Handbook of Chemistry and Physics, Chemical Rubber Publishing House, Boca Raton, 76th edn, 1995.
75. B. Kesanli, Y. Cui, M. R. Smith, E. W. Bittner, B. C. Bockrath and W. B. Lin, Angew. Chem., Int. Ed., 2005, 44, 72-75.
76. L. Pan, M. B. Sander, X. Y. Huang, J. Li, M. Smith, E. Bittner, B. Bockrath and J. K. Johnson, J. Am. Chem. Soc., 2004, 126, 1308-1309.
77. S. S. Kaye and J. R. Long, J. Am. Chem. Soc., 2005, 127, 6506-6507.
78. K. W. Chapman, P. D. Southon, C. L. Weeks and C. J. Kepert, Chem. Commun., 2005, 3322-3324.
79. K. Chenoweth and C. E. Dykstra, Chem. Phys. Lett., 2004, 400, 153-157.
80. R. Kitaura, G. Onoyama, H. Sakamoto, R. Matsuda, S. Noro and S. Kitagawa, Angew. Chem., Int. Ed., 2004, 43, 2684-2687.
81. G. Ferey, M. Latroche, C. Serre, F. Millange, T. Loiseau and A. Percheron-Guegan, Chem. Commun., 2003, 2976-2977.
82. P. Hobza and R. Zahradnik, Intermolecular Complexes: The role of van der Waals systems in physical chemistry and in the biodisciplines, Elsevier, New York, 1988.
83. D. E. Stogryn and A. P. Stogryn, Mol. Phys., 1966, 11, 371.
84. S. Kristyan and P. Pulay, Chem. Phys. Lett., 1994, 229, 175.
85. C. Møller and M. S. Plesset, Phys. Rev., 1934, 46, 618.
86. M. O. Sinnokrot and C. D. Sherrill, J. Phys. Chem. A, 2004, 108, 10200.
87. S. F. Boys and F. Bernardi, Mol. Phys., 1970, 19, 553.
88. J. Kong, C. A. White, A. I. Krylov, C. D. Sherrill, R. D. Adamson, T. R. Furlani, M. S. Lee, A. M. Lee, S. R. Gwaltney, T. R. Adams, C. Ochsenfeld, A. T. B. Gilbert, G. S. Kedziora, V. A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N. A. Besley, P. E. Maslen, J. P. Dombroski, H. Daschel, W. Zhang, P. P. Korambath, J. Baker, E. F. C. Byrd, T. V. Voorhis, M. Oumi, S. Hirata, C. P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B. G. Johnson, P. M. W. Gill, M. Head-Gordon and J. A. Pople, J. Comput. Chem., 2000, 21, 1532.
89. F. Weigend, M. Haser, H. Patzelt and R. Ahlrichs, Chem. Phys. Lett., 1998, 294, 143.
90. T. H. Dunning Jr, J. Chem. Phys., 1989, 90, 1007.
91. R. A. Kendall, T. H. Dunning Jr and R. J. Harris, J. Chem. Phys., 1992, 96, 6796.
92. F. Weigend, A. Kohn and C. Hattig, J. Chem. Phys., 2002, 116, 3175.
93. A. Halkier, T. Helgaker, P. Jorgensen, W. Klopper, H. Koch, J. Oslen and A. K. Wilson, Chem. Phys. Lett., 1998, 286, 243.
94. K. Raghavachari, G. W. Trucks, J. A. Pople and M. Head-Gordon, Chem. Phys. Lett., 1989, 157, 479-483.
95. 'Free' H-H bond length optimized at: (i) MP2/6-31G** level = 0.734 Å; (ii) MP2/6-31G* level = 0.737 A*.
96. A. E. Reed, L. A. Curtiss and F. Weinhold, Chem. Rev., 1988, 88, 899-926.
97. A. E. Reed, R. B. Weinstock and F. Weinhold, J. Chem. Phys., 1985, 83, 735-746.
98. R. L. Sweany, L. Vuong and J. Bishara, J. Phys. Chem. A, 2002, 106, 11440-11445.
99. E. N. Gribov, S. Bertarione, D. Scarano, C. Lamberti, G. Spoto and A. Zecchina, J. Phys. Chem. B, 2004, 108, 16174-16186.
100. L. Puskar, K. Tomlins, B. Duncombe, H. Cox and A. J. Stace, J. Am. Chem. Soc., 2005, 127, 7559-7569.
101. N. Walker, M. P. Dobson, R. R. Wright, P. E. Barran, J. N. Murrell and A. J. Stace, J. Am. Chem. Soc., 2000, 122, 11138-11145.
102. B. J. Coe and S. J. Glenwright, Coord. Chem. Rev., 2000, 203, 5-80.