Density functional studies of the pseudo-π.aσ charge-transfer complex between cyclopropane and chlorine monofluoride

Physical Chemistry Chemical Physics

Volumn 1, Issue 9, 1999, Pages 2203-2207

  Garcia, A ^a,b   Elorza, J M ^a   Ugalde, J M ^a  

^a UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^b UNIVERSIDAD DE ORIENTE   (Cuba)

Author keywords

[No Author keywords available]

Indexed keywords

CHLORINE DERIVATIVE; CYCLOPROPANE; FLUORIDE;

ARTICLE; COMPLEX FORMATION; DENSITY GRADIENT; MATHEMATICAL COMPUTING; MATHEMATICAL MODEL; MOLECULAR INTERACTION; POLARIZATION; VIBRATION;

EID: 0033136154     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/a901066a     Document Type: Article

References (41)

1. 1 A. C. Legon, J. Chem. Soc., Faraday Trans., 1995, 91, 1881.
2. 2 A. C. Legon, Chem. Commun., 1996, 109.
3. 3 D. J. Millen, Can. J. Chem., 1985, 63, 1477.
4. 4 A. C. Legon, C. A. Rego and A. L. Wallwork, J. Chem. Phys., 1992, 97, 3050.
5. 5 R. S. Mulliken and W. B. Pearson, Molecular Complexes, Wiley-Interscience, New York, 1969.
6. 6 G. Chalasinski and M. M. Szczesniak, Chem. Rev., 1994, 94, 1723.
7. 7 G. Chalasinski and M. Gutowski, Chem. Rev., 1988, 88, 943.
8. 8 P. Hobza and R. Zahradnik, Chem. Rev., 1988, 88, 871.
9. 9 T. Kobayashi, H. Matsuzawa and S. Iwata, Bull Chem. Soc. Jpn., 1994, 67, 3172.
10. 10 B. B. Laird, R. B. Ross and T. Ziegler, ACS Symp. Ser., 1996, no. 629.
11. 11 S. Kristyan and P. Pulay, Chem. Phys. Lett., 1994, 229, 175.
12. 12 J. M. Perez-Jorda and A. D. Becke, Chem. Phys. Lett., 1995, 233, 134.
13. 13 E. Ruiz, D. R. Salahub and A. Vela, J. Phys. Chem., 1996, 100, 12265.
14. 14 J. Zhang, C.-Y. Zhao and X.-Z. You, J. Phys. Chem. A., 1997, 101, 2879.
15. 15 A. Garcia, E. M. Cruz, C. Sarasola and J. M. Ugalde, J. Phys. Chem. A., 1997, 101, 3021.
16. 16 K. Hinds, J. H. Holloway and A. C. Legon, J. Chem. Soc., Faraday Trans., 1997, 93, 373.
17. 17 J. March, Advanced Organic Chemistry, Wiley-Interscience, New York, 1985, p. 676.
18. 18 J. M. Ugalde, C. Sarasola and M. Aguado, J. Phys. B., 1994, 27, 423.
19. 19 A. D. Becke, J. Chem. Phys., 1993, 98, 5648.
20. 20 A. Garcia, E. M. Cruz, C. Sarasola and J. M. Ugalde, J. Mol. Struct. (Theochem), 1996, 363, 279.
21. 21 A. Garcia, E. M. Cruz, C. Sarasola and J. M. Ugalde, J. Mol. Struct. (Theochem), 1997, 397, 191.
22. 22 A. D. McLean and G. S. Chandler, J. Chem. Phys., 1980, 72, 5639; R. Krishnan, J. S. Binkley, R. Seeger and J. A. Pople, J.Chem. Phys., 1980, 72, 650.
23. 22 A. D. McLean and G. S. Chandler, J. Chem. Phys., 1980, 72,5639; R. Krishnan, J. S. Binkley, R. Seeger and J. A. Pople, J. Chem. Phys., 1980, 72, 650.
24. 23 M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez and J. A. Pople, Gaussian 94/DFT (Revision A.1), Gaussian, Pittsburgh, PA, 1995.
25. 24 For a complete explanation of the acronyms used in this paper, see M. J. Frisch, A. Frisch and J. B. Foresman, Gaussian 94 User' s Reference, Gaussian Pittsburgh, PA, 1995, pp. 58-63.
26. 25 S. F. Boyds and F. Bernardi, Mol. Phys., 1970, 19, 553; D. W. Schwenke and B. D. Truhlar, J. Chem Phys., 1985, 82, 2418.
27. 25 S. F. Boyds and F. Bernardi, Mol. Phys., 1970, 19, 553; D. W. Schwenke and B. D. Truhlar, J. Chem Phys., 1985, 82, 2418.
28. 26 A. E. Read, L. A. Curtiss and F. Weinhold, Chem. Rev., 1988, 88, 899; E. D. Glendening and F. Weinhold, J. Comput. Chem., 1998,19, 593; E. D. Glendening and F. Weinhold, J. Comput. Chem.,1998, 19, 610; E. D. Glendening, J. K. Badenhoop and F. Weinhold, J. Comput. Chem., 1998, 19, 628.
29. 26 A. E. Read, L. A. Curtiss and F. Weinhold, Chem. Rev., 1988, 88,899; E. D. Glendening and F. Weinhold, J. Comput. Chem., 1998, 19, 593; E. D. Glendening and F. Weinhold, J. Comput. Chem.,1998, 19, 610; E. D. Glendening, J. K. Badenhoop and F. Weinhold, J. Comput. Chem., 1998, 19, 628.
30. 26 A. E. Read, L. A. Curtiss and F. Weinhold, Chem. Rev., 1988, 88,899; E. D. Glendening and F. Weinhold, J. Comput. Chem., 1998,19, 593; E. D. Glendening and F. Weinhold, J. Comput. Chem., 1998, 19, 610; E. D. Glendening, J. K. Badenhoop and F. Weinhold, J. Comput. Chem., 1998, 19, 628.
31. 26 A. E. Read, L. A. Curtiss and F. Weinhold, Chem. Rev., 1988, 88,899; E. D. Glendening and F. Weinhold, J. Comput. Chem., 1998,19, 593; E. D. Glendening and F. Weinhold, J. Comput. Chem.,1998, 19, 610; E. D. Glendening, J. K. Badenhoop and F. Weinhold, J. Comput. Chem., 1998, 19, 628.
32. 27 A. E. Glendening, A. E. Read, J. E. Carpenter and F. Weinhold, N BO Version 3.1.
33. 28 C. Møller and M. S. Plesset, Phys. Rev., 1934, 46, 618.
34. 29 X. Lopez, J. M. Ugalde, C. Sarasola and F. P. Cossio, Can. J. Chem., 1996, 74, 1032.
35. 30 A. C. Legon, in Atomic and Molecular Beam Methods, ed. G. Scoles, Oxford University Press, New York, 1993, vol. 2, ch. 9.
36. 31 D. Bohm, Quantum Theory, Prentice-Hall, Englewood Cliffs, NJ, 1951, p. 340.
37. 32 H. Margenau and M. Lewis, Rev. Mod. Phys., 1959, 31, 569 (see especially pp. 594-596).
38. 33 W. H. Press, B. P. Flannery, S. A. Teukolsky and W. T. Vetterling, Numerical Recipes, Cambridge University Press, Cambridge, 1986.
39. 34 T. G. Waech and R. B. Bernstein, J. Chem. Phys., 1967, 46, 4095.
40. 35 K. Hinds, J. H. Holloway and A. C. Legon, J. Chem. Soc., Faraday Trans., 1996, 92, 1219.
41. 36 H. I. Bloemink, S. A. Cooke, K. Hinds and A. C. Legon, J. Chem. Soc., Faraday Trans., 1995, 91, 1981.