Ab initio calculations of structures and interaction energies of toluene dimers including CCSD(T) level electron correlation correction

Journal of Chemical Physics

Volumn 122, Issue 14, 2005, Pages

  Tsuzuki, Seiji ^a   Honda, Kazumasa ^a   Uchimaru, Tadafumi ^a   Mikami, Masuhiro ^a  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; DIMERS; ELECTROSTATICS; NUCLEIC ACIDS; PERTURBATION TECHNIQUES; PROTEINS;

ELECTRON CORRELATION CORRECTION; ELECTROSTATIC INTERACTIONS; INTERACTION ENERGIES; TOLUENE DIMERS;

TOLUENE;

TOLUENE;

ARTICLE; CHEMISTRY; DIMERIZATION; ELECTRON; MATHEMATICS; THERMODYNAMICS;

DIMERIZATION; ELECTRONS; MATHEMATICS; THERMODYNAMICS; TOLUENE;

EID: 20844441678     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1876092     Document Type: Article

References (63)

1. G. R. Desiraju and A. Gavezzotti, J. Chem. Soc., Chem. Commun. 1989, 621.
2. C. A. Hunter, K. R. Lawson, J. Perkins, and C. J. Urch, J. Chem. Soc., Perkin Trans. 2 2001, 651.
3. S. K. Burley and G. A. Petsko, Science 229, 23 (1985).
4. J. Singh and J. M. Thornton, FEBS Lett. 191, 1 (1985).
5. T. Blundell, J. Singh, J. M. Thornton, S. K. Burley, and G. A. Petsko, Science 234, 1105 (1986).
6. P. Hobza, H. L. Selzle, and E. W. Schlag, Chem. Rev. (Washington, D.C.) 94, 1767 (1994).
7. E. A. Meyer, R. K. Castellano, and F. Diederich, Angew. Chem., Int. Ed. 42, 1210 (2003).
8. J. M. Lehn, F. Schmidt, and J. P. Vigneron, Tetrahedron Lett. 29, 5255 (1988).
9. A. V. Muehldorf, D. van Engen, J. C. Warner, and A. D. Hamilton, J. Am. Chem. Soc. 110, 6561 (1988).
10. S. B. Ferguson, E. M. Sanford, E. M. Seward, and F. Diederich, J. Am. Chem. Soc. 113, 5410 (1991).
11. D. A. Evans, K. T. Chapman, D. T. Hung, and A. T. Kawaguchi, Angew. Chem., Int. Ed. Engl. 26, 1184 (1987).
12. K. C. Janda, J. C. Hemminger, J. S. Winn, S. E. Novick, S. J. Harris, and W. Klemperer, J. Chem. Phys. 63, 1419 (1975).
13. J. M. Steed, T. A. Dixon, and W. Klemperer, J. Chem. Phys. 70, 4940 (1979).
14. K. H. Fung, H. L. Selzle, and E. W. Schlag, J. Phys. Chem. 87, 5113 (1983).
15. K. S. Law, M. Schauer, and E. R. Bernstein, J. Chem. Phys. 81, 4871 (1984).
16. K. O. Bornsen, H. L. Selzle, and E. W. Schlag, J. Chem. Phys. 85, 1726 (1986).
17. J. R. Grover, E. A. Walters, and E. T. Hui, J. Phys. Chem. 91, 3233 (1987).
18. H. Krause, B. Ernstberger, and H. J. Neusser, Chem. Phys. Lett. 184, 411 (1991).
19. B. F. Henson, G. V. Hartland, V. A. Venturo, and P. M. Felker, J. Chem. Phys. 97, 2189 (1992).
20. W. Scherzer, O. Kratzschmar, H. L. Selzle, and E. W. Schlag, Z. Naturforsch., A: Phys. Sci. 47, 1248 (1992).
21. E. Arunan and H. S. Gutowski, J. Chem. Phys. 98, 4294 (1993).
22. H. J. Neusser and H. Krause, Chem. Rev. (Washington, D.C.) 94, 1829 (1994).
23. D. E. Williams, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. A36, 715 (1980).
24. G. Karlstrom, P. Linse, A. Wallqvist, and B. Jonsson, J. Am. Chem. Soc. 105, 3777 (1983).
25. S. L. Price and A. J. Stone, J. Chem. Phys. 86, 2859 (1986).
26. I. Petterson and T. Liljefors, J. Comput. Chem. 8, 1139 (1987).
27. N. L. Allinger and J.-H. Lii, J. Comput. Chem. 8, 1146 (1987).
28. P. Hobza, H. L. Selzle, and E. W. Schlag, J. Phys. Chem. 97, 3937 (1993).
29. S. Tsuzuki, T. Uchimaru, and K. Tanabe, J. Mol. Struct.: THEOCHEM 307, 107 (1994).
30. P. Hobza, H. L. Selzle, and E. W. Schlag, J. Am. Chem. Soc. 116, 3500 (1994).
31. S. Tsuzuki, T. Uchimaru, K. Matsumura, M. Mikami, and K. Tanabe, Chem. Phys. Lett. 252, 206 (1996).
32. P. Hobza, H. L. Selzle, and E. W. Schlag, J. Phys. Chem. 100, 18790 (1996).
33. R. L. Jaffe and G. D. Smith, J. Chem. Phys. 105, 2780 (1996).
34. C. Chipot, R. Jaffe, B. Maigret, D. A. Pearlman, and P. A. Kollman, J. Am. Chem. Soc. 118, 11217 (1996).
35. S. Tsuzuki, T. Uchimaru, M. Mikami, and K. Tanabe, Chem. Phys. Lett. 252, 206 (1996).
36. S. Tsuzuki, T. Uchimaru, K. Matsumura, M. Mikami, and K. Tanabe, Chem. Phys. Lett. 319, 547 (2000).
37. S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami, and K. Tanabe, J. Am. Chem. Soc. 124, 104 (2002).
38. M. O. Sinnokrot, E. F. Valeev, and C. D. Sherril, J. Am. Chem. Soc. 124, 10887 (2002).
39. M. O. Sinnokrot and C. D. Sherril, J. Am. Chem. Soc. 126, 7690 (2004).
40. K. S. Law, M. Schauer, and E. R. Bernstein, J. Chem. Phys. 81, 4871 (1984).
41. S. Ishikawa, T. Ebata, H. Ishikawa, T. Inoue, and N. Mikami, J. Phys. Chem. 100, 10531 (1996).
42. B. Ernstberger, H. Krause, A. Kiermeier, and H. J. Neusser, J. Chem. Phys. 92, 5285 (1990).
43. F. L. Gervasio, R. Chelli, P. Procacci, and V. Schettino, J. Phys. Chem. A 106, 2945 (2002).
44. G. Chalasinski and M. M. Szczesniak, Chem. Rev. (Washington, D.C.) 100, 4227 (2000).
45. S. Tsuzuki, K. Honda, and R. Azumi, J. Am. Chem. Soc. 124, 12200 (2002).
46. S. Tsuzuki, K. Honda, T. Uchimaru, and M. Mikami, J. Chem. Phys. 120, 647 (2004).
47. A. J. Stone and M. Alderton, Mol. Phys. 56, 1047 (1985).
48. A. J. Stone, The Theory of Intermolecular Forces (Clarendon, Oxford, 1996).
49. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 98, Revision A.6, Gaussian, Inc., Pittsburgh, PA, 1998.
50. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN03, Revision B.05 (Gaussian, Inc., Pittsburgh, PA, 2003).
51. S. Tsuzuki, T. Uchimaru, M. Mikami, and K. Tanabe, J. Phys. Chem. 102, 2091 (1998).
52. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
53. M. Head-Gordon, J. A. Pople, and M. J. Frisch, Chem. Phys. Lett. 153, 503 (1988).
54. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
55. B. J. Ransil, J. Chem. Phys. 34, 2109 (1961).
56. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
57. D. Feller, J. Chem. Phys. 96, 6104 (1992).
58. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
59. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
60. A. J. Stone, A. Dullweber, M. P. Hodges, P. L. A. Popelier, and D. J. Wales, ORIENT, a program for studying interactions between molecules version 3.2. (University of Cambridge, Cambridge, MA, 1995).
61. R. D. Amos, CADPAC, The Cambridge Analytical Derivatives Package, Issue 6, Tech. rep., A suite of quantum chemistry programs, with contributions from, I. L. Alberts, S. J. Andrews, S. M. Colwell et al. (University of Cambridge, Cambridge, MA, 1995).
62. A. J. Stone, Mol. Phys. 56, 1065 (1985).
63. P. T. van Duijnen and M. Swart, J. Phys. Chem. A 102, 2399 (1998).