The nature of the hydrogen bond: A synthesis from the interacting quantum atoms picture

Journal of Chemical Physics

Volumn 125, Issue 18, 2006, Pages

  Martin Pendas A ^a   Blanco, M A ^a   Francisco, E ^a  

^a UNIVERSITY OF OVIEDO   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; DIMERS; ELECTROSTATICS; HAMILTONIANS; QUANTUM THEORY;

ENERGETIC DECOMPOSITION; INTERACTION ENERGY; QUANTUM ATOMS;

HYDROGEN BONDS;

EID: 33750999581     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2378807     Document Type: Article

References (104)

1. W. M. Latimer and W. H. Rodebush, J. Am. Chem. Soc. 42, 1410 (1920).
2. G. Jeffrey, An Introduction to Hydrogen Bonding (Oxford University Press, New York, 1997).
3. G. Desiraju and T. Steiner, The Weak Hydrogen Bond in Structural Chemistry and Biology (Oxford University Press, New York, 1999).
4. J. W. Steed and J. L. Atwood, Supramolecular Chemistry (Wiley, New York, 2000).
5. L. Pauling, Proc. Natl. Acad. Sci. U.S.A. 14, 259 (1928).
6. L. Pauling, The Nature of the Chemical Bond, 3rd ed. (Cornell University Press, Ithaca, N Y, 1960).
7. P. Kollman, J. Am. Chem. Soc. 99, 4875 (1977).
8. C. E. Dykstra, Chem. Rev. (Washington, D.C.) 93, 2339 (1993).
9. D. A. Buckingham and P. W. Fowler, J. Chem. Phys. 79, 6426 (1983).
10. C. Castiglioni, M. Gussoni, and G. Zerbi, J. Chem. Phys. 80, 3916 (1984).
11. A. P. L. Rendell, G. B. Bacskay, and N. S. Hush, Chem. Phys. Lett. 117, 400 (1985).
12. M. A. Spackman, J. Chem. Phys. 85, 6587 (1986).
13. A. J. Stone, Chem. Phys. Lett. 83, 233 (1981).
14. A. van der Vaart, B. D. Bursulaya, C. L. Brooks III, and K. M. Merz, Jr., Int. J. Quantum Chem. 77, 27 (2000).
15. G. Nadig, L. C. van Zant, S. L. Dixon, and K. M. Merz, Jr., J. Am. Chem. Soc. 120, 5593 (1998).
16. P. R. Blake, J. B. Park, M. W. W. Adams, and M. F. Summers, J. Am. Chem. Soc. 114, 4931 (1992).
17. F. Cordier and S. Grzesiek, J. Am. Chem. Soc. 121, 1601 (1999).
18. S. Golubev, I. G. Shenderovich, S. N. Smirnov, G. S. Denisov, and H. H. Limbach, Chem.-Eur. J. 5, 492 (1999).
19. E. F. Isaacs, A. Shukla, P. M. Platzman, D. R. Hamann, B. Barbiellini, and C. A. Tulk, Phys. Rev. Lett. 82, 600 (1999).
20. F. Weinhold, J. Mol. Struct. 399, 191 (1997).
21. A. R. Reed and F. Weinhold, J. Chem. Phys. 78, 4066 (1983).
22. A. R. Reed, F. Weinhold, L. A. Curtiss, and D. J. Pochatko, J. Chem. Phys. 84, 5687 (1986).
23. A. R. Reed, L. A. Curtiss, and F. Weinhold, Chem. Rev. (Washington, D.C.) 88, 899 (1988).
24. B. King and F. Weinhold, J. Chem. Phys. 103, 333 (1995).
25. W. H. Thompson and J. T. Hynes, J. Am. Chem. Soc. 122, 6278 (2000).
26. E. F. Glendening and A. Streitwieser, J. Chem. Phys. 100, 2900 (1994).
27. Y. Zhang, G. Y. Zhao, and X. Z. You, J. Phys. Chem. A 101, 2879 (1997).
28. G. A. Jefferey and W. Saenger, Hydrogen Bonding in Biological Structures (Springer-Verlag, Heidelberg, 1991).
29. W. D. Arnold and E. Oldfield, J. Am. Chem. Soc. 121, 12835 (2000).
30. F. A. Baiocchi, W. Reiher, and W. Klemperer, J. Chem. Phys. 79, 6428 (1983).
31. T. K. Ghanty, V. N. Staroverov, P. R. Koren, and E. R. Davidson, J. Am. Chem. Soc. 122, 1210 (2000).
32. A. A. Rashin, I. A. Topol, G. J. Tawa, and S. K. Burt, Chem. Phys. Lett. 335, 327 (2001).
33. B. Jeziorski, R. Moszynski, and K. Szalewicz, Chem. Rev. (Washington, D.C.) 94, 1887 (1994).
34. K. Morokuma, J. Chem. Phys. 55, 1236 (1977).
35. F. M. Bickelhaupt and E. J. Baerends, Rev. Comput. Chem. 15, 1 (2000).
36. G. Frenking, F. Wichmann, N. Frölich, C. Loschen, M. Lein, J. Frunzke, and V. M. Rayón, Coord. Chem. Rev. 238-239, 55 (2003).
37. C. Esterhuysen and G. Frenking, Theor. Chem. Acc. 111, 381 (2004).
38. T. Ziegler and A. Rauk, Inorg. Chem. 18, 1558 (1979a).
39. T. Ziegler and A. Rauk, Inorg. Chem. 18, 1755 (1979).
40. K. Kitaura and K. Morokuma, Int. J. Quantum Chem. 10, 325 (1976).
41. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
42. A. Kovács, C. Esterhuysen, and G. Frenking, Chem.-Eur. J. 11, 1813 (2005).
43. I. G. Kaplan, Theory of Intermolecular Interactions (Elsevier, Amsterdam, 1986).
44. H. Umeyama and K. Morokuma, J. Am. Chem. Soc. 99, 1316 (1977).
45. U. C. Singh and P. A. Kollman, J. Chem. Phys. 80, 353 (1984).
46. Y. Mo, J. Gao, and D. Peyerimhoff, J. Chem. Phys. 112, 5530 (2000).
47. R. F. W. Bader, Atoms in Molecules (Oxford University Press, Oxford, 1990).
48. R. F. W. Bader and T. T. Nguyen-Dang, Adv. Quantum Chem. 14, 63 (1981).
49. R. F. W. Bader, T. T. Nguyen-Dang, and Y. Tal, Rep. Prog. Phys. 44, 893 (1981).
50. A. D. Becke and K. E. Edgecombe, J. Chem. Phys. 92, 5397 (1990).
51. A. Savin, R. Nesper, S. Wengert, and T. F. Fassler, Angew. Chem., Int. Ed. Engl. 36, 1809 (1997).
52. B. Silvi and A. Savin, Nature (London) 371, 683 (1994).
53. M. T. Carroll and R. F. W. Bader, Mol. Phys. 65, 695 (1988).
54. A. C. Legon and D. J. Millen, Faraday Discuss. Chem. Soc. 73, 71 (1982).
55. A. C. Legon and D. J. Millen, Chem. Rev. (Washington, D.C.) 86, 635 (1986).
56. I. Mayer and A. Hamza, Theor. Chem. Acc. 105, 360 (2001).
57. P. Salvador, M. Duran, and I. Mayer, J. Chem. Phys. 115, 1153 (2001).
58. A. Martín Pendás, M. A. Blanco, and E. Francisco, J. Chem. Phys. 120, 4581 (2004).
59. A. Martín Pendás, E. Francisco, and M. A. Blanco, J. Comput. Chem. 26, 344 (2005).
60. M. A. Blanco, A. Martín Pendás, and E. Francisco, J. Chem. Theory Comput. 1, 1096 (2005).
61. U. Koch and P. L. A. Popelier, J. Phys. Chem. 99, 9747 (1995).
62. R. F. W. Bader, J. Phys. Chem. A 102, 7314 (1998).
63. S. Jenkins and I. Morrison, Chem. Phys. Lett. 317, 97 (2000).
64. F. Fuster and B. Silvi, Theor. Chem. Acc. 104, 13 (2000).
65. E. Espinosa, E. Molins, and C. Lecomte, Chem. Phys. Lett. 285, 170 (1998).
66. E. Espinosa, I. Alkorta, I. Rozas, J. Elguero, and E. Molins, Chem. Phys. Lett. 336, 457 (2001).
67. C. M. Breneman, T. R. Thompson, M. Rhem, and M. Dung, Comput. Biol. Chem. 19, 161 (1995).
68. S. Srebrenik and R. F. W. Bader, J. Chem. Phys. 61, 2536 (1974).
69. R. McWeeny, Methods of Molecular Quantum Mechanics, 2nd ed. (Academic Press, London, 1992).
70. L. Li and R. G. Parr, J. Chem. Phys. 84, 1704 (1986).
71. V. Luaa and L. Pueyo, Phys. Rev. B 41, 3800 (1990).
72. V. Luaa, A. Martín Pendás, J. M. Recio, E. Francisco, and M. Bermejo, Comput. Phys. Commun. 77, 107 (1993).
73. A. Martín Pendás, E. Francisco, and M. A. Blanco J. Phys. Chem. A (to be published).
74. R. F. W. Bader and M. E. Stephens, J. Am. Chem. Soc. 97, 7391 (1975).
75. J. ngyán, M. Loos, and I. Mayer, J. Phys. Chem. 98, 5244 (1994).
76. X. Fradera, M. A. Austen, and R. F. W. Bader, J. Phys. Chem. A 103, 304 (1999).
77. E. Matito, J. Poater, M. Sol̀, M. Duran, and P. Salvador, J. Phys. Chem. A 109, 9904 (2005).
78. B. L. Grigorenko, A. V. Nemukhin, and V. A. Apkarian, J. Chem. Phys. 108, 4413 (1998).
79. A. D. Buckingham, P. W. Fowler, and J. M. Jutson, Chem. Rev. (Washington, D.C.) 88, 963 (1988).
80. P. W. Fowler and A. D. Buckingham, Mol. Phys. 50, 1349 (1983).
81. A. J. Stone, The Theory of Intermolecular Forces (Clarendon, Oxford, 1996).
82. O. Gálvez, P. C. Gómez, and L. F. Pacios, J. Chem. Phys. 115, 11166 (2001).
83. K. Szalewicz, S. Cole, and R. Bartlett, J. Chem. Phys. 89, 3662 (1988).
84. F. S. Boys and D. Bernardi, Mol. Phys. 19, 553 (1970).
85. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, J. Comput. Chem. 14, 1347 (1993).
86. See EPAPS Document No. E-JCPSA6-125-307643 for geometries, basis sets, and total energies from the GAMESS calculations. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps. html).
87. J. Platts, Phys. Chem. Chem. Phys. 2, 3115 (2000).
88. J. Platts, Phys. Chem. Chem. Phys. 2, 973 (2000).
89. A. van der Vaart and K. M. Merz, Jr., J. Chem. Phys. 116, 7380 (2002).
90. S. Yamabe and K. Morokuma, J. Am. Chem. Soc. 97, 4458 (1975).
91. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
92. E. J. Baerends and O. V. Gritsenko, J. Phys. Chem. A 101, 5383 (1997).
93. J. Poater, X. Fradera, M. Sol̀, M. Duran, and S. Simon, Chem. Phys. Lett. 369, 248 (2003).
94. B. Jeziorski, A. Moszynski, A. Ratkiewicz, K. Szalewicz, and H. L. Williams, Methods and Techniques in Computational Chemistry: METECC-94, edited by, B. E. Clementi, (STEF, Cagliari, 1993).
95. F. Maseras and K. Morokuma, Chem. Phys. Lett. 195, 500 (1992).
96. K. A. Peterson and T. H. Dunning, J. Chem. Phys. 102, 2032 (1995).
97. A. Daniel Boese, A. Chandra, J. M. L. Martin, and D. Marx, J. Chem. Phys. 119, 5965 (2003).
98. T. Seiji and H. P. Lüthi, J. Chem. Phys. 114, 3949 (2001).
99. M. Schütz, S. Brdarski, P. O. Widmark, R. Lindh, and G. Karlström, J. Chem. Phys. 107, 4597 (1997).
100. W. Klopper and H. P. Lüthi, Mol. Phys. 96, 559 (1999).
101. E. M. Mas, R. Bukowski, K. Szalewicz, G. C. Groenenboom, P. E. S. Wormer, and A. van der Avoird, J. Chem. Phys. 113, 6687 (2000).
102. A. K. Rappe and E. R. Bernstein, J. Phys. Chem. A 104, 6117 (2000).
103. C. J. Wormald and B. Wurzberger, J. Chem. Thermodyn. 33, 1193 (2001).
104. P. D. Soper, A. C. Legon, W. G. Read, and W. H. Flygare, J. Chem. Phys. 76, 292 (1982).