Intermolecular interactions and nature of cooperative effects in linear cis,cis-cyclotriazane clusters (n=2-8)

Journal of Molecular Structure: THEOCHEM

Volumn 767, Issue 1-3, 2006, Pages 67-73

  Song, Hua Jie ^a,b   Xiao, He Ming ^a   Dong, Hai Shan ^b   Huang, Yi Gang ^b  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b RESEARCH CENTER OF LASER FUSION   (China)

Author keywords

Cooperative effect; Cyclotriazane; Density functional theory; Intermolecular interaction; Symmetry adapted perturbation theory

Indexed keywords

EID: 33747884277     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2006.04.045     Document Type: Article

References (52)

1. Xiao H.-M., and Ju X.-H. Intermolecular Interactions in Energetic Systems (2003), Science Press, Beijing
2. Guo H., Sirois S., Proynov E.I., and Salahub D.R. In: Hadzi D. (Ed). Theoretical Treatments of Hydrogen Bonding (1997), Wiley, Chichester 49
3. Sim F., St-Amant A., Papai I., and Salahub R. J. Am. Chem. Soc. 114 (1992) 4391
4. Heßelmann A., and Jansen G. Chem. Phys. Lett. 367 (2003) 778
5. Zaremba E., and Kohn W. Phys. Rev. B 13 (1976) 2278
6. Zimmerli U., Parinello M., and Koumoutsakos P. J. Chem. Phys. 120 (2004) 2693
7. Schlegel H.B., and Skancke A. J. Am. Chem. Soc. 115 (1993) 7465
8. Kim Y., and Seff K. J. Am. Chem. Soc. 99 (1977) 7057
9. Nguyen M.T., Kaneti J., Hoesch L., and Dreiding S. Helv. Chim. Acta 67 (1984) 1918
10. Magers D.H., Salter E.A., Bartlett R.J., Salter C., Hess Jr. B.H., and Schaadll L.J. J. Am. Chem. Soc. 110 (1988) 3435
11. Salter E.A., Hinrichs R.Z., and Salter C. J. Am. Chem. 118 (1996) 227
12. Inagaki S., Ishitani Y., and Kakefu T. J. Am. Chem. Soc. 116 (1994) 5954
13. Zhao M., and Gimarc M. J. Phys. Chem. 98 (1994) 7497
14. Alcamí M., Mó O., and Yáñez M. J. Mol. Struct. (Theochem) 433 (1998) 217
15. Glukhovtsev M.N., Bach R.D., and Laiter S. Int. J. Quantum Chem. 62 (1997) 373
16. Alcamí M., Mó O., Yáñez M., Alkorta I., and Elguero J. Phys. Chem. Chem. Phys. 4 (2002) 2123
17. Song H.-J., Xiao H.-M., Dong H.-S., and Zhu H. J. Phys. Chem. A 110 (2006) 2225
18. Chałasinski G., and Szczesniak M. Chem. Rev. 100 (2000) 4227
19. Jeziorski B., Moszynski R., and Szalewicz K. Chem. Rev. 94 (1994) 1887
20. Szalewicz K., and Jeziorski B. In: Scheiner S. (Ed). Molecular Interactions-from van der Waals to strongly Bound Complexes (1997), Wiley, New York 3
21. Rybak S., Jeziorski B., and Szalewicz K. J. Chem. Phys. 95 (1991) 6576
22. Moszynski R., Jeziorski B., Ratkiewicz A., and Rybak S. J. Chem. Phys. 99 (1993) 8856
23. Moszynski R., Jeziorski B., and Szalewicz K. J. Chem. Phys. 100 (1994) 1312
24. Mosznski R., Jeziorski B., Rybak S., Szalewicz K., and Williams L. J. Chem. Phys. 100 (1994) 5080
25. Williams H.L., and Chabalowski F. J. Phys. Chem. A 105 (2001) 646
26. Misquitta A.J., Jeziorski B., and Szalewicz K. Phys. Rev. Lett. 91 (2003) 033201
27. Misquitta A.J., and Szalewicz K. Chem. Phys. Lett. 357 (2002) 301
28. Heßelmann A., and Jansen G. Chem. Phys. Lett. 357 (2002) 464
29. Heßelmann A., and Jansen G. Chem. Phys. Lett. 367 (2003) 778
30. Podeszw R., and Szalewicz K. Chem. Phys. Lett. 412 (2005) 488
31. Song H.-J., Xiao H.-M., and Dong H.-S. Sci. China Ser. B Chem. 47 (2004) 466
32. Misquitta A.J., and Szalewicz K. J. Chem. Phys. 122 (2005) 214109
33. Misquitta A.J., Podeszw R., Jeziorski B., and Szalewicz K. J. Chem. Phys. 123 (2005) 214103
34. Sadlej A.J. Mol. Phys. 39 (1980) 1249
35. CADPAC: The Cambridge Analytic Derivatives Package Issue 6, Cambridge, 1995. A suite of quantum chemistry programs developed by R.D. Amos with contributions from I.L. Alberts, et al.
36. Schmidt M.W., et al. J. Comput. Chem. 14 (1993) 1347
37. SAPT2002: An Ab Initio Program for Many-Body Symmetry-Adapted Perturbation Theory Calculations of Intermolecular Interaction Energies by R. Bukowski, et al., University of Delaware and University of Warsaw.
38. Boys S.F., and Bernardi F. Mol. Phys. 19 (1970) 553
39. M.J. Frisch, et al., gaussian 03, Revision B.05, Gaussian, Inc., Pittsburgh, PA, 2003.
40. Elrod M.J., and Saykally R.J. Chem. Rev. 94 (1994) 1975
41. Lotrich V.F., and Szalewicz K. J. Chem. Phys. 106 (1997) 9668
42. Lotrich V.F., and Szalewicz K. J. Chem. Phys. 106 (1997) 9688
43. Lotrich V.F., and Szalewicz K. J. Chem. Phys. 112 (2000) 112
44. Lotrich V.F., Jankowski P., and Szalewicz K. J. Chem. Phys. 108 (1998) 4725
45. F. Weinhold, Quantum Cluster Equilibrium Program (QCE1.0) Mnaual, Theoretical Chemistry Institute, University of Wisconsin, Madison Wisconsin, 2000.
46. Weinhold F. J. Chem. Phys. 109 (1998) 367
47. Stone A.J. Chem. Phys. Lett. 211 (1993) 101
48. Chałasinski G., and Szczesniak M. Chem. Rev. 94 (1994) 1723
49. Chałasinski G., Szczesniak M.M., and Cybulski M. J. Chem. Phys. 92 (1990) 2481
50. Cybulski S.M., Szczesniak M.M., and Chałasinski G. J. Chem. Phys. 101 (1994) 10708
51. Cybulski S.M. J. Chem. Phys. 97 (1992) 7545
52. Molpro, a package of ab initio programs designed by H.-J.Werner and P.J. Knowles, version 2002.1, R.D. Amos, et al.