Interpretation of intermolecular geometric isotope effect in hydrogen bonds: Nuclear orbital plus molecular orbital study

Journal of Physical Chemistry A

Volumn 115, Issue 8, 2011, Pages 1433-1439

  Ikabata, Yasuhiro ^a   Imamura, Yutaka ^a   Nakai, Hiromi ^a,b  

^a WASEDA UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROSTATIC INTERACTIONS; ENERGY COMPONENTS; INTERMOLECULAR BONDS; INTRAMOLECULAR BONDS; ISOTOPE EFFECT; ISOTOPIC SHIFT; MOLECULAR ORBITAL STUDIES; NUCLEAR ORBITAL PLUS MOLECULAR ORBITAL THEORIES; NUCLEAR ORBITALS; REPULSION INTERACTIONS; SELF-CONSISTENT-FIELD METHODS; TWO-STAGE PROCESS;

CARRIER MOBILITY; ELECTROSTATICS; HYDROGEN; ISOTOPES; MOLECULAR MODELING; MOLECULAR ORBITALS;

HYDROGEN BONDS;

ISOTOPE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; STATIC ELECTRICITY;

HYDROGEN BONDING; ISOTOPES; MODELS, CHEMICAL; MOLECULAR STRUCTURE; STATIC ELECTRICITY;

EID: 79952016337     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp111062n     Document Type: Article

References (52)

1. Ubbelohde, A. R. Proc. R. Soc. A 1939, 170, 417-427
2. Ichikawa, M. Acta Crystallogr., Sect. B 1978, 34, 2074-2080
3. Ichikawa, M. Chem. Phys. Lett. 1981, 79, 583-587
4. Ichikawa, M.; Motida, K.; Yamada, N. Phys. Rev. B 1987, 36, 874-876
5. Ichikawa, M. J. Mol. Struct. 2000, 552, 63-70
6. Sokolov, N. D.; Vener, M. V.; Savel'ev, V. A. J. Mol. Struct. 1988, 177, 93-110
7. Shenderovich, I. G.; Limbach, H. H.; Smirnov, S. N.; Tolstoy, P. M.; Denisov, G. S.; Golubev, N. S. Phys. Chem. Chem. Phys. 2002, 4, 5488-5497
8. Tolstoy, P. M.; Schah-Mohammedi, P.; Smirnov, S. N.; Golubev, N. S.; Denisov, G. S.; Limbach, H. H. J. Am. Chem. Soc. 2004, 126, 5621-5634
9. Pietrzak, M.; Shibl, M. F.; Bröring, M.; Kühn, O.; Limbach, H. H. J. Am. Chem. Soc. 2007, 129, 296-304
10. Soper, A. K.; Benmore, C. J. Phys. Rev. Lett. 2008, 101, 066502
11. Legon, A. C.; Rego, C. A.; Wallwork, A. L. J. Chem. Phys. 1992, 97, 3050-3059
12. Fowler, P. W.; Legon, A. C.; Peebles, S. A. Chem. Phys. Lett. 1994, 226, 501-508
13. Legon, A. C.; Ottavian, P. Phys. Chem. Chem. Phys. 2002, 4, 4103-4108
14. Shibl, M. F.; Tachikawa, M.; Kühn, O. Phys. Chem. Chem. Phys. 2005, 7, 1368-1373
15. Reyes, A.; Pak, M. V.; Hammes-Schiffer, S. J. Chem. Phys. 2005, 123, 064104
16. Ishimoto, T.; Tachikawa, M.; Nagashima, U. J. Chem. Phys. 2006, 124, 014112
17. Udagawa, T.; Ishimoto, T.; Tokiwa, H.; Tachikawa, M.; Nagashima, U. J. Phys. Chem. A 2006, 110, 7279-7285
18. Ishimoto, T.; Tachikawa, M.; Nagashima, U. J. Chem. Phys. 2006, 125, 144103
19. Shibl, M. F.; Pietrzak, M.; Limbach, H. H.; Kühn, O. Chem. Phys. Chem. 2007, 8, 315-321
20. González, S. A.; Aguirre, N. F.; Reyes, A. Int. J. Quantum Chem. 2008, 108, 1742-1749
21. Kikuta, Y.; Ishimoto, T.; Nagashima, U. Bull. Chem. Soc. Jpn. 2008, 81, 820-825
22. Kikuta, Y.; Ishimoto, T.; Nagashima, U. Chem. Phys. 2008, 354, 218-224
23. Udagawa, T.; Tachikawa, M. J. Mol. Struct. (THEOCHEM) 2009, 912, 63-66
24. Takayanagi, T.; Yoshikawa, T.; Motegi, H.; Shiga, M. Chem. Phys. Lett. 2009, 482, 195-200
25. Morokuma, K. J. Chem. Phys. 1971, 55, 1236-1244
26. Kitaura, K.; Morokuma, K. Int. J. Quantum Chem. 1976, 10, 325-340
27. Morokuma, K.; Kitaura, K. In Chemical Applications of Atomic and Molecular Electrostatic Potentials; Politer, P.; Truhlar, D. G., Eds.; Plenum Press: New York, 1981.
28. Bagus, P. S.; Hermann, K.; Bauschlicher, J. C. W. J. Chem. Phys. 1984, 80, 4378-4386
29. Stevens, W. J.; Fink, W. H. Chem. Phys. Lett. 1987, 139, 15-22
30. Glendening, E. D.; Streitwieser, A. J. Chem. Phys. 1994, 100, 2900-2909
31. Mo, Y. R.; Gao, J. L.; Peyerimhoff, S. D. J. Chem. Phys. 2000, 112, 5530-5538
32. Kawamura, Y.; Nakai, H. J. Comput. Chem. 2004, 25, 1882-1887
33. Khaliullin, R. Z.; Cobar, E. A.; Lochan, R. C.; Bell, A. T.; Head-Gordon, M. J. Phys. Chem. A 2007, 111, 8753-8765
34. Su, P.; Li, H. J. Chem. Phys. 2009, 131, 014102
35. Tachikawa, M.; Mori, K.; Nakai, H.; Iguchi, K. Chem. Phys. Lett. 1998, 290, 437-442
36. Nakai, H. Int. J. Quantum Chem. 2002, 86, 511-517
37. Nakai, H.; Sodeyama, K. J. Chem. Phys. 2003, 118, 1119-1127
38. Hoshino, M.; Nakai, H. J. Chem. Phys. 2006, 124, 194110
39. Hoshino, M.; Tsukamoto, Y.; Nakai, H. Int. J. Quantum Chem. 2007, 107, 2575-2585
40. Nakai, H. Int. J. Quantum Chem. 2007, 107, 2849-2869
41. Nakai, H.; Ikabata, Y.; Tsukamoto, Y.; Imamura, Y.; Miyamoto, K.; Hoshino, M. Mol. Phys. 2007, 105, 2649-2657
42. Shigeta, Y.; Ozaki, Y.; Kodama, K.; Nagao, H.; Kawabe, H.; Nishikawa, K. Int. J. Quantum Chem. 1998, 69, 629-637
43. Tachikawa, M. Chem. Phys. Lett. 2002, 360, 494-500
44. Webb, S. P.; Iordanov, T.; Hammes-Schiffer, S. J. Chem. Phys. 2002, 117, 4106-4118
45. Moreno, D. V.; González, S. A.; Reyes, A. J. Phys. Chem. A 2010, 114, 9231-9236
46. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553-566
47. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654
48. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265-3269
49. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. V. R. J. Comput. Chem. 1983, 4, 294-301
50. Bardo, R. D.; Ruedenberg, K. J. Chem. Phys. 1974, 60, 918-931
51. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. J.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347-1363
52. Stone, A. J. Chem. Phys. Lett. 1993, 211, 101-109