Topological analysis of the electron localization function applied to the study of the [1,3] sigmatropic shift of fluorine in 3-fluorpropene

Journal of Chemical Physics

Volumn 114, Issue 1, 2001, Pages 23-24

  Chamorro, Eduardo ^a   Santos, Juan C ^a   Gómez, Badhin ^a   Contreras, Renato ^a   Fuentealba, Patricio ^a  

^a UNIVERSITY OF CHILE   (Chile)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; CHARGE TRANSFER; CHEMICAL BONDS; ELECTRON TRANSITIONS; IONS; MATHEMATICAL MODELS; PROBABILITY DENSITY FUNCTION; TOPOLOGY;

ELECTRON LOCALIZATION FUNCTION (ELF); SIGMATROPIC SHIFT;

FLUORINE COMPOUNDS;

EID: 0035148048     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1328397     Document Type: Article

References (66)

1. V. G. Andreev and A. F. Kolomiets, Usp. Khim. 62, 594 (1993).
2. S. T. Purrington and S. C. Weeks, J. Fluorine Chem. 56, 165 (1992).
3. K. V. Dvornikova, V. E. Platonov, and G. G. Yakobson, Russ. Chem. Bull. 42, 1690 (1993).
4. K. V. Dvornikova and V. E. Platonov, Russ. Chem. Bull. 43, 2079 (1994).
5. M. G. Barlow, R. N. Haszeldine, and C. J. Peck, J. Fluorine Chem. 18, 601 (1981).
6. M. G. Barlow, R. N. Haszeldine, and C. J. Peck, J. Fluorine Chem. 20, 771 (1982).
7. J. Burdon, A. Childs, I. W. Parsons, and T. W. Rimmington, J. Fluorine Chem. 18, 75 (1981).
8. M. Driess, S. Rell, H. Pritzkow, and R. Janoschek, Angew. Chem. Int. Ed. Engl. 36, 1326 (1997).
9. F. Bernardi, N. D. Epiotis, and R. L. Yates, J. Am. Chem. Soc. 97, 1334 (1975).
10. W. A. M. Castenmiller and H. M. Buck, Tetrahedron 35, 392 (1979).
11. I. Lee, J. K. Cho, S. Bon, and H. K. Oh, Bull. Korean Chem. Soc. 10, 60 (1989).
12. L. Padilla, R. Contreras, and A. Aizman, Int. J. Quantum Chem., Quantum Chem. Symp. 23, 483 (1989) [errata correction reported in THEOCHEM 81, 501 (1991)].
13. B. J. van der Veken, W. A. Herrebout, D. T. Durig, W. Zhao, and J. R. Durig, J. Phys. Chem. A 103, 1976 (1999).
14. Z. Arp, W. A. Herrebout, J. Laane, and B. J. van der Veken, J. Phys. Chem. A 104, 5222 (2000).
15. J. Baker and M. Muir, J. Fluorine Chem. 89, 145 (1998).
16. R. B. Woodward and R. Hoffmann, The Conservation of Orbital Symmetry (Chemie, Weinheim, 1970).
17. S. Kato, Theor. Chem. Acc. 103, 219 (2000).
18. A. D. Becke and K. E. Edgencombe, J. Chem. Phys. 92, 5397 (1990).
19. A. Savin, R. Nesper, S. Wengert, and T. F. Fäsler, Angew. Chem. Int. Ed. Engl. 36, 1808 (1997).
20. D. Marx and A. Savin, Angew. Chem. Int. Ed. Engl. 36, 2077 (1997).
21. Y. Grin, U. Wedig, F. Wagner, H. G. von Schnering, and A. Savin, J. Alloys Compd. 255, 203 (1997).
22. M. Kohout and A. Savin, J. Comput. Chem. 18, 1431 (1997).
23. M. Kohout and A. Savin, Int. J. Quantum Chem. 60, 875 (1996).
24. A. Savin, B. Silvi, and F. Colonna, Can. J. Chem. 74, 1088 (1996).
25. B. Silvi and A. Savin, Nature (London) 371, 683 (1994).
26. S. Noury, F. Colonna, A. Savin, and B. Silvi, J. Mol. Struct. 59, 450 (1998).
27. M. E. Alikhani, Y. Bouteiller, and B. Silvi, J. Phys. Chem. 100, 16092 (1996).
28. I. Fourré, B. Silvi, P. Chaquin, and A. Savin, J. Comput. Chem. 20, 897 (1999).
29. R. Llusar, A. Beltrán, J. Andrés, S. Noury, and B. Silvi, J. Comput. Chem. 20, 1517 (1999).
30. A. Beltrán, J. Andrés, S. Noury, and B. Silvi, J. Phys. Chem. A 103, 3078 (1999).
31. S. Berski, B. Silvi, Z. Latajka, and J. Leszczynski, J. Chem. Phys. 111, 2542 (1999).
32. F. Fuster, A. Sevin, and B. Silvi, J. Phys. Chem. A 104, 852 (2000).
33. X. Krokidis, S. Noury, and B. Silvi, J. Phys. Chem. A 101, 7277 (1997).
34. X. Krokidis, V. Goncalves, A. Savin, and B. Silvi, J. Phys. Chem. A 102, 5065 (1998).
35. X. Krokidis, B. Silvi, and M. E. Alikhani, Chem. Phys. Lett. 292, 35 (1998).
36. X. Krokidis, R. Vuilleumier, D. Borgir, and B. Silvi, Mol. Phys. 96, 265 (1999).
37. Y. X. Wang, H. J. Flad, and M. Dolg, J. Phys. Chem. A 104, 5558 (2000).
38. H. Chevreau and A. Sevin, Chem. Phys. Lett. 322, 9 (2000).
39. R. Choukroun, B. Donnadieu, J. S. Zhao, P. Cassoux, C. Lepetit, and B. Silvi, Organometallics 19, 1901 (2000).
40. F. Fuster, A. Sevin, and B. Silvi, J. Comput. Chem. 21, 509 (2000).
41. L. De Santis and R. Resta, Surf. Sci. 450, 126 (2000).
42. B. Silvi and C. Gatti, J. Phys. Chem. A 104, 947 (2000).
43. D. B. Chestnut and J. Bartolotti, Chem. Phys. 253, 1 (2000).
44. F. Fuster and B. Silvi, Chem. Phys. 252, 279 (2000).
45. T. F. Fassler and S. Hoffmann, Z. Anorg. Allg. Chem. 626, 106 (2000).
46. G. Frison and A. Sevin, J. Phys. Chem. A 103, 10998 (1999).
47. X. Krokidis, N. M. Moriarty, W. A. Lester, and M. Frenklach, Chem. Phys. Lett. 314, 534 (1999).
48. P. K. Chattaraj, E. Chamorro, and P. Fuentealba, Chem. Phys. Lett. 314, 114 (1999).
49. S. K. Ghosh, M. Berkowitz, and R. G. Parr, Proc. Natl. Acad. Sci. U.S.A. 81, 8028 (1984).
50. R. F. W. Bader, in Localization and Delocalization in Quantum Chemistry, edited by O. Chalvet et al. (Reidel, Dordrecht, 1976), Vol. 1.
51. GAUSSIAN 98, Revision A.9, M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Gaussian, Inc., Pittsburgh, PA (1998).
52. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
53. K. Burke, J. P. Perdew, and Y. Wang, in Electronic Density Functional Theory: Recent Progress and New Directions, edited by J. F. Dobson, G. Vignale, and M. P. Das (Plenum, New York, 1998).
54. C. Gonzalez and H. B. Schlegel, J. Phys. Chem. 94, 5523 (1990).
55. S. Noury, X. Krokidis, F. Fuster, and B. Silvi, TOPMOD package, Universite Pierre et Marie Curie, 1997.
56. S. Noury, X. Krokidis, F. Fuster, and B. Silvi, Comput. Chem. (Oxford) 23, 597 (1999).
57. B. Hibbard, J. Kellum, and B. Paul, VIS5D, version 5.1, Visualization Project, University of Wisconsin-Madison Space Science and Engineering Center (SSEC); B. Hibbard, and D. Santek, Proceedings of IEEE Visualization '90, 1990, p. 129.
58. B. Hibbard, J. Kellum, and B. Paul, VIS5D, version 5.1, Visualization Project, University of Wisconsin-Madison Space Science and Engineering Center (SSEC); B. Hibbard, and D. Santek, Proceedings of IEEE Visualization '90, 1990, p. 129.
59. R. G. Pearson, Chemical Hardness: Applications from Molecules and Solids (Wiley-VCH, Weinheim, 1997).
60. A. J. Sadlej, Collect. Czech. Chem. Commun. 53, 1995 (1988).
61. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract No. DE-AC06-76RLO 1830.
62. J. R. Durig, M. Zhen, and T. S. Little, J. Chem. Phys. 81, 4259 (1984).
63. J. Nieminen, J. Murto, and M. Rasanen, Spectrochim. Acta, Part A 47, 1495 (1991).
64. P. K. Chattaraj, Proc. Indian Natl. Sci. Acad. Part A 62, 513 (1996).
65. P. K. Chattaraj and S. Sengupta, J. Phys. Chem. 100, 16121 (1996).
66. P. Kolandaivel and N. Jayakumar, THEOCHEM 507, 197 (2000).