Theoretical characterization of coordination space: Adsorption state and behavior of small molecules in nanochanneled metal-organic frameworks via electronic state theory, molecular mechanical and Monte Carlo simulation

Coordination Chemistry Reviews

Volumn 251, Issue 21-24, 2007, Pages 2522-2536

  Nagaoka, Masataka ^a   Ohta, Yusuke ^a   Hitomi, Haruko ^a  

^a NAGOYA UNIVERSITY   (Japan)

Author keywords

Coordination space; Microporous metal organic materials; Theoretical chemical approaches

Indexed keywords

EID: 35148893226     PISSN: 00108545     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ccr.2007.08.016     Document Type: Review

References (129)

1. Yaghi O.M., O'Keeffe M., Ockwig N.W., Chae H.K., Eddaoudi M., and Kim J. Nature 423 (2003) 705
2. Kitagawa S., Kitaura R., and Noro S. Angew. Chem. 116 (2004) 2388
3. Kitagawa S., Kitaura R., and Noro S. Angew. Chem. Int. Ed. 43 (2004) 2334
4. Noro S., Kitagawa S., Kondo M., and Seki K. Angew. Chem. 112 (2000) 2161
5. Noro S., Kitagawa S., Kondo M., and Seki K. Angew. Chem. Int. Ed. 39 (2000) 2082
6. Seki K., and Mori W. J. Phys. Chem. B 106 (2002) 1380
7. Férey G., Latroche M., Serre C., Millange F., Loiseau T., and Percheron-Guégan A. Chem. Commun. 24 (2003) 2976
8. Dybtsev D.N., Chun H., Yoon S.H., Kim D., and Kim K. J. Am. Chem. Soc. 126 (2004) 32
9. Rowsell J.L.C., Millward A.R., Park K.S., and Yaghi O.M. J. Am. Chem. Soc. 126 (2004) 5666
10. Matsuda R., Kitaura R., Kitagawa S., Kubota Y., Belosludov R.V., Kobayashi T.C., Sakamoto H., Chiba T., Takata M., Kawazoe Y., and Mita Y. Nature 436 (2005) 238
11. Ohmori O., and Fujita M. Chem. Commun. (2004) 1586
12. Seo J.S., Whang D., Lee H., Jun S.I., Oh J., Jeon Y.J., and Kim K. Nature 404 (2000) 982
13. Kondo M., Okubo T., Asami A., Noro S., Yoshitomi T., Kitagawa S., Ishii T., Matsuzaka H., and Seki K. Angew. Chem. 111 (1999) 190
14. Kondo M., Okubo T., Asami A., Noro S., Yoshitomi T., Kitagawa S., Ishii T., Matsuzaka H., and Seki K. Angew. Chem. Int. Ed. 38 (1999) 140
15. Kitaura R., Kitagawa S., Kubota Y., Kobayashi T.C., Kindo K., Mita Y., Matsuo A., Kobayashi M., Chang H.-C., Ozawa T.C., Suzuki M., Sataka M., and Takata M. Science 298 (2002) 2358
16. Kobayashi T.C., Matsuo A., Suzuki M., Kindo K., Kitaura R., Matsuda R., and Kitagawa S. Prog. Theor. Phys. Suppl. 159 (2005) 271
17. Ellis D.E., and Warschkow O. Coordin. Chem. Rev. 238-239 (2003) 31
18. Santiso E.E., and Gubbins K.E. Mol. Simul. 30 (2004) 699
19. Jensen F. Introduction to Computational Chemistry (1999), John Wiley & Sons, New York
20. In: von R. Schleyer P. (Ed). Encyclopedia of Computational Chemistry (1998), John Wiley & Sons, New York
21. Simons J. J. Phys. Chem. 95 (1991) 1017
22. Simons J. An Introduction to Theoretical Chemistry (2003), Cambridge University Press, Cambridge
23. Lewars E. Computational Chemistry (2003), Kluwer Academic Publishers, New York
24. Hehre W.J., Radom L., von R. Schleyer P., and Pople J.A. Ab Initio Molecular Orbital Theory (1986), Wiley-Interscience Publication, New York
25. Martin R.M. Electronic Structure Basic Theory and Practical Methods (2004), Cambridge University Press, Cambridge
26. Burkert U., Allinger N.L., and Molecular Mechanics. ACS Monograph vol. 177 (1982), ACS, Washington
27. Rappé A.K., and Casewit C.J. Molecular Mechanics Across Chemistry (1997), University Science Books, California
28. Allen M.P., and Tildesley D.J. Computer Simulation of Liquids (1987), Clarendon, Oxford
29. Warshel A. Computer Modeling of Chemical Reactions in Enzymes and Solutions (1991), Wiley-Interscience Publication, New York
30. Maitland G.C., Rigby M., Smith E.B., and Wakeham Q.A. Intermolecular Forces (1987), Clarendon, Oxford
31. Heermann D.W. Computer Simulation Methods (1990), Springer, Berlin
32. Frenkel D., and Smit B. Understanding Molecular Simulations (1996), Academic Press, New York
33. Smit B., and Siepmann J.I. Science 264 (1994) 1118
34. Smit B., and Siepmann J.I. J. Phys. Chem. 98 (1994) 8442
35. van Leeuwen M.E., and Smit B. J. Phys. Chem. 99 (1995) 1831
36. Goodbody S.J., Watanabe K., MacGowan D., Walton J.P.R.B., and Quirke M. J. Chem. Soc., Faraday Trans. 87 (1991) 1951
37. Watanabe K., Austin N., and Stapleton M.R. Mol. Simul. 15 (1995) 197
38. Richards A.J., Watanabe K., Austin N., and Stapleton M.R. J. Porus Mater. 2 (1995) 43
39. Y. Ohta, H. Hitomi, M. Nagaoka, R. Matsuda, S. Kitagawa, Chem. Phys. Lett., submitted for publication.
40. H. Hitomi, Y. Ohta, M. Nagaoka, R. Matsuda, S. Kitagawa, J. Am. Chem. Soc., submitted for publication.
41. H. Hitomi, Y. Ohta, M. Nagaoka, R. Matsuda, S. Kitagawa, J. Phys. Chem. B, submitted for publication.
42. In: Nakamura A., Ueyama N., and Yamaguchi K. (Eds). Organometallic Conjugation (2002), Springer, Berlin
43. Kawakami T., Takamizawa S., Kitagawa Y., Maruta T., Mori W., and Yamaguchi K. Polyhedron 20 (2001) 1197
44. Sagara T., Klassen J., and Ganz E. J. Chem. Phys. 121 (2004) 12543
45. Sagara T., Klassen J., Ortony J., and Ganz E. J. Chem. Phys. 123 (2005) 014701
46. Garberoglio G., Skoulidas A.I., and Johnson J.K. J. Phys. Chem. B 109 (2005) 13094
47. Skoulidas A.I., and Sholl D.S. J. Phys. Chem. B 109 (2005) 15760
48. Yang Q., and Zhong C. J. Phys. Chem. B 109 (2005) 11862
49. Yang Q., and Zhong C. J. Phys. Chem. B 110 (2006) 655
50. Kubota Y., Takata M., Matsuda R., Kitaura R., Kitagawa S., and Kobayashi T.C. Angew. Chem. Int. Ed. 45 (2006) 4932
51. Cambi R., Cappelletti D., Liuti G., and Pirani F. J. Chem. Phys. 95 (1991) 1852
52. Hemández R., Toumi R., and Clary D.C. J. Chem. Phys. 102 (1995) 9544
53. Bussery-Honvault B., and Veyret V. J. Chem. Phys. 108 (1998) 3243
54. Campargue A., Biennier L., Kachanov A., Jost R., Bussery-Honvault B., Veyret V., Churassy S., and Bacis R. Chem. Phys. Lett. 288 (1998) 734
55. Collins M.F. Proc. Phys. Soc. 89 (1966) 415
56. Barrett C.S., Meyer L., and Wasserman I. J. Chem. Phys. 47 (1967) 592
57. Wachtel E.J., and Wheeler R.G. J. Appl. Phys. 42 (1971) 1581
58. English C.A., and Venables J.A. Proc. Roy. Soc. Lond. A 340 (1974) 57
59. English C.A., Venables J.A., and Salahub D.R. Proc. Roy. Soc. Lond. A 340 (1974) 81
60. Klein M.L., Levesque D., and Weis J.-J. Phys. Rev. B 21 (1980) 5785
61. DeFotis G.C. Phys. Rev. B 23 (1981) 4715
62. Etters R.D., Helmy A.A., and Kobashi K. Phys. Rev. B 28 (1983) 2167
63. Helmy A.A., Kobashi K., and Etters R.D. J. Chem. Phys. 80 (1984) 2782
64. Helmy A.A., Kobashi K., and Etters R.D. J. Chem. Phys. 82 (1985) 4731
65. Etters R.D., Kobashi K., and Belak J. Phys. Rev. B 32 (1985) 4097
66. Uyeda C., Sugiyama K., and Date M. J. Phys. Soc. Jpn. 54 (1985) 1107
67. Jansen A.P.J., and van der Avoird A. J. Chem. Phys. 86 (1987) 3583
68. Nozawa K., Shima N., and Makoshi K. J. Phys. Soc. Jpn. 71 (2002) 377
69. Steele W.A. Surf. Sci. 36 (1973) 317
70. Nielsen M., and McTague J.P. Phys. Rev. B 19 (1979) 3096
71. Etters R.D., Pan R.-P., and Chandrasekharan V. Phys. Rev. Lett. 45 (1980) 645
72. Pan R.-P., Etters R.D., Kobashi K., and Chandrasekharan V. J. Chem. Phys. 77 (1982) 1035
73. Joshi Y.P., and Tildesley D.J. Surf. Sci. 166 (1986) 169
74. Tang S.Y., Jin W., Mahanti S.D., and Kalia R.K. Phys. Rev. B 39 (1989) 677
75. van Hemert M.C., Wormer P.E.S., and van der Avoird A. Phys. Rev. Lett. 51 (1983) 1167
76. Wormer P.E.S., and van der Avoird A. J. Chem. Phys. 81 (1984) 1929
77. Bussery B., and Wormer P.E.S. J. Chem. Phys. 99 (1993) 1230
78. Bussery B., Umanskii S.Ya., Aubert-Frécon M., and Bouty O. J. Chem. Phys. 101 (1994) 416
79. Hettema H., Wormer P.E.S., Jorgensen P., Jensen H.J.A., and Helgaker T. J. Chem. Phys. 101 (1994) 1297
80. Demontis P., and Suffritti G.B. Chem. Rev. 97 (1997) 2845
81. Day G.M., Motherwell W.D.S., Ammon H.L., Boerrigter S.X.M., Della Valle R.G., Venuti E., Dzyabchenko A., Dunitz J.D., Schweizer B., van Eijck B.P., Erk P., Facelli J.C., Bazterra V.E., Ferraro M.B., Hofmann D.W.M., Leusen F.J.J., Liangm C., Pantelides C.C., Karamertzanis P.G., Price S.L., Lewis T.C., Nowell H., Torrisi A., Scheraga H.A., Arnautova Y.A., Schmidtk M.U., and Verwer P. Acta Crystallogr. B 61 (2005) 511
82. Nowell H., and Price S.L. Acta Crystallogr. B 61 (2005) 558
83. Hill J.-R., Minihan A.R., Wimmer E., and Adams C.J. Phys. Chem. Chem. Phys. 2 (2000) 4255
84. Faux D.A. J. Phys. Chem. B 103 (1999) 7803
85. Hohenberg P., and Kohn W. Phys. Rev. B 136 (1964) 864
86. Kohn W., and Sham L.J. Phys. Rev. A 140 (1965) 1133
87. Payne M.C., Teter M.P., Allan D.C., Arias T.A., and Joannopoulos J.D. Rev. Mod. Phys. 64 (1992) 1045
88. Segall M.D., Lindan P.J.D., Probert M.J., Pickard C.J., Hasnip P.J., Clark S.J., and Payne M.C. J. Phys. Condens. Mat. 14 (2002) 2717
89. Ceperley D.M., and Alder B.I. Phys. Rev. Lett. 45 (1980) 566
90. Perdew J.P., and Zunger A. Phys. Rev. B 23 (1981) 5048
91. Vanderbilt D. Phys. Rev. B 41 (1990) 7892
92. Mokhorst H.J., and Pack J.D. Phys. Rev. B 13 (1990) 7892
93. Material Studio CASTEP Accelrys Inc., San Diego, 2001.
94. Milman V., Winkler B., White J.A., Pickard C.J., Payne M.C., Akhmatskaya E.V., and Nobes R.H. Int. J. Quant. Chem. 77 (2000) 895
95. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1990) 385
96. Becke A.D. J. Chem. Phys. 98 (1993) 5648
97. Møller C., and Plesset M.S. Phys. Rev. 46 (1934) 618
98. Brillouin L. Actualities Soc. Ind. 71 (1934) 159
99. Pople J.A., Seeger R., and Krishnan R. Int. J. Quant. Chem. Symp. 11 (1977) 149
100. Frisch M.J., et al. Gaussian03, Revision B.03 (2003), Gaussian Inc., Pittsburgh, PA
101. For example:
102. Grzelakowski K., Lyuksyutov I., and Bauer E. Phys. Rev. B 45 (1992) 6877
103. Thürmer K., Carter C.B., Bartelt N.C., and Hwang R.Q. Phys. Rev. Lett. 92 (2004) 106101
104. Car R., and Parrinello M. Phys. Rev. Lett. 55 (1985) 2471
105. Parrinello M. Solid State Commun. 102 (1997) 107
106. Marx D., and Hutter J. In: Grotendorst J. (Ed). Modern Methods and Algorithms of Quantum Chemistry Proceedings (NIC Series Vol. 1). John von Neumann-Institute for Computing, Jülich (2000) 329
107. Material Studio Accelrys Inc., San Diego, 2001.
108. Darkrim F., and Levesque D. J. Chem. Phys. 109 (1998) 4981
109. Darkrim F., and Levesque D. J. Chem. Phys. 104 (2000) 6773
110. Straub J.E., and Karplus M. Chem. Phys. 158 (1991) 221
111. Berne B.J., and Harp G.D. Adv. Chem. Phys. 18 (1970) 63
112. Uemura T., Kitagawa K., Horike S., Kawamura T., Kitagawa S., Mizuno M., and Endo K. Chem. Commun. (2006) 5968
113. Uemura T., Kitaura R., Ohta Y., Nagaoka M., and Kitagawa S. Angew. Chem. 118 (2006) 4218
114. Uemura T., Kitaura R., Ohta Y., Nagaoka M., and Kitagawa S. Angew. Chem. Int. Ed. 45 (2006) 4112
115. Takayanagi M., Okumura H., and Nagaoka M. J. Phys. Chem. B 111 (2007) 864
116. Kärger J., and Ruthven D.M. Diffusion in Zeolites and Other Microporous Solids (1992), Wiley Interscience Publisher, New York
117. Tanaka H., Kanoh H., Yudasaka M., Iijima S., and Kaneko K. J. Am. Chem. Soc. 127 (2005) 7511
118. Uemura K., Saito K., Kitagawa S., and Kita H. J. Am. Chem. Soc. 128 (2006) 16122
119. Saito K. P-020: Proceedings of Second International Symposium on Chemistry of Coordination Space (ISCCS 2006). Fukuoka, Japan (2006)
120. Bytauats L., and Ruedenberg K. J. Chem. Phys. 122 (2005) 154110
121. Berms R.M., and van der Avoird A. J. Chem. Phys. 72 (1980) 6107
122. Tennyson J., and van der Avoird A. J. Chem. Phys. 77 (1982) 5664
123. Strogyn D.E., and Strogyn A.P. Mol. Phys. 11 (1966) 371
124. Rappé A.K., Casewit C.J., Colwell K.S., Goddard III W.A., and Skiff W.M. J. Am. Chem. Soc. 114 (1992) 10024
125. Casewit C.J., Colwell K.S., and Rappé A.K. J. Am. Chem. Soc. 114 (1992) 10035
126. Casewit C.J., Colwell K.S., and Rappé A.K. J. Am. Chem. Soc. 114 (1992) 10046
127. Hirschfelder J.O., Curtiss C.F., and Bird R.B. Molecular Theory of Gases and Liquids (1954), Wiley, New York
128. Rappé A.K., and Goddard III W.A. J. Phys. Chem. 95 (1991) 3358
129. Metropolis N., Rosenbluth A.W., Rosenbluth M.N., Teller A.H., and Teller E. J. Chem. Phys. 21 (1953) 1087