Topology of magnetic-field induced electron current density in the cubane molecule

Journal of Chemical Physics

Volumn 128, Issue 19, 2008, Pages

  Pelloni, Stefano ^a   Lazzeretti, Paolo ^a  

^a UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CURRENT DENSITY; MAGNETIC FIELDS; MAGNETIC SHIELDING; MATHEMATICAL MODELS;

BIOT-SAVART LAW; CUBANE MOLECULE; HARTREE-FOCK LEVEL; SHIELDING DENSITY MAPS;

QUANTUM THEORY;

EID: 44349143258     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2918730     Document Type: Article

References (62)

1. E. Schrödinger, Ann. Phys. 81, 109 (1926).
2. E. Madelung, Z. Phys. 40, 322 (1926).
3. L. Landau, J. Phys. (USSR) 5, 71 (1941).
4. D. Bohm, Phys. Rev. 85, 166 (1952).
5. D. Bohm, Phys. Rev. 85, 180 (1952).
6. T. A. Keith and R. F. W. Bader, Chem. Phys. Lett. 210, 223 (1993).
7. P. Lazzeretti, M. Malagoli, and R. Zanasi, Chem. Phys. Lett. 220, 299 (1994).
8. S. Coriani, P. Lazzeretti, M. Malagoli, and R. Zanasi, Theor. Chim. Acta 89, 181 (1994).
9. P. Lazzeretti, in Progress in Nuclear Magnetic Resonance Spectroscopy, edited by, J. W. Emsley, J. Feeney, and, L. H. Sutcliffe, (Elsevier, New York, 2000), Vol. 36, pp. 1-88.
10. R. Zanasi, J. Chem. Phys. 105, 1460 (1996).
11. J. O. Hirschfelder, J. Chem. Phys. 68, 5151 (1978).
12. J. D. Jackson, Classical Electrodynamics, 3rd ed. (Wiley, New York, 1999), p. 178.
13. P. Lazzeretti, Handbook of Molecular Physics and Quantum Chemistry (Wiley, Chichester, 2003), Vol. 3, Part, Chap., pp. 53-145.
14. J. O. Hirschfelder and A. C. Christoph, J. Chem. Phys. 61, 5435 (1974).
15. J. O. Hirschfelder, C. J. Goebel, and L. W. Bruch, J. Chem. Phys. 61, 5456 (1974).
16. J. O. Hirschfelder and K. T. Tang, J. Chem. Phys. 64, 760 (1976).
17. J. O. Hirschfelder and K. T. Tang, J. Chem. Phys. 65, 470 (1976).
18. J. O. Hirschfelder, J. Chem. Phys. 67, 5477 (1977).
19. J. Riess and H. Primas, Chem. Phys. Lett. 1, 545 (1968).
20. J. Riess, Ann. Phys. 57, 301 (1970).
21. J. Riess, Ann. Phys. 67, 347 (1971).
22. J. Riess, Phys. Rev. D 2, 647 (1970).
23. J. W. Milnor, Topology from the Differentiable Viewpoint (University of Virginia Press, Charlottesville, VA, 1997).
24. V. Guillemin and A. Pollack, Differential Topology (Prentice-Hall, Englewood Cliffs, NJ, 1974).
25. J. A. N. F. Gomes, Phys. Rev. A 28, 559 (1983).
26. J. A. N. F. Gomes, J. Chem. Phys. 78, 4585 (1983).
27. J. A. N. F. Gomes, J. Mol. Struct.: THEOCHEM 93, 111 (1983).
28. S. Pelloni, F. Faglioni, R. Zanasi, and P. Lazzeretti, Phys. Rev. A 74, 012506 (2006).
29. S. Pelloni, P. Lazzeretti, and R. Zanasi, J. Phys. Chem. A 111, 8163 (2007).
30. S. Pelloni, P. Lazzeretti, and R. Zanasi, J. Phys. Chem. A 111, 3110 (2007).
31. S. Pelloni and P. Lazzeretti, Theor. Chem. Acc. 117, 903 (2007).
32. S. Pelloni and P. Lazzeretti, Theor. Chem. Acc. 118, 89 (2007).
33. S. Pelloni and P. Lazzeretti, " Spatial ring current model for the prismane molecule.," J. Phys. Chem. A (in press).
34. P. E. Eaton and T. W. Cole, Jr., J. Am. Chem. Soc. 86, 962 (1964).
35. P. E. Eaton and T. W. Cole, Jr., J. Am. Chem. Soc. 86, 3157 (1964).
36. P. E. Eaton, Angew. Chem., Int. Ed. Engl. 31, 1421 (1992).
37. G. W. Griffin and A. P. Marchand, Chem. Rev. (Washington, D.C.) 89, 997 (1989).
38. S. Vázquez and P. Camps, Tetrahedron 61, 5147 (2005).
39. National Institute of Standards and Technology (NIST) Database, http://srdata.nist.gov/gateway/
40. See http://www.ch.ic.ac.uk/local/projects/b_muir/Cubane/Cubanepro/Start. html and http://www.chemsoc.org/ExemplarChem/entires/2004/bristol-hook/ properties/index.html for properties, synthesis, reactivity, applications, and references of cubane molecule.
41. J. C. Facelli, A. M. Orendt, M. S. Solum, G. Depke, D. M. Grant, and J. Michl, J. Am. Chem. Soc. 108, 4268 (1986).
42. R. W. A. Havenith, P. W. Fowler, and E. Steiner, Chem. Phys. Lett. 371, 276 (2003).
43. D. Moran, M. Manoharan, T. Heine, and P. von Ragú Schleyer, Org. Lett. 5, 23 (2003).
44. C. J. Jameson and A. D. Buckingham, J. Phys. Chem. 83, 3366 (1979).
45. C. J. Jameson and A. D. Buckingham, J. Chem. Phys. 73, 5684 (1980).
46. J. A. N. F. Gomes, J. Chem. Phys. 78, 3133 (1983).
47. H. Hopf, Classics in Hydrocarbon Chemistry-Syntheses, Concepts, Perspectives (Wiley-VCH, Weinheim, 2000).
48. E. B. Fleischer, J. Am. Chem. Soc. 86, 3889 (1964).
49. J. M. Schulman, C. R. Fischer, P. Solomon, and T. J. Venanzi, J. Am. Chem. Soc. 109, 2949 (1986).
50. J. Almlöf and T. Jonvik, Chem. Phys. Lett. 92, 267 (1982).
51. C. P. Vlahacos, H. F. Hameka, and J. O. Jensen, Chem. Phys. Lett. 259, 283 (1996).
52. M. B. Ferraro, F. Faglioni, A. Ligabue, S. Pelloni, and P. Lazzeretti, Magn. Reson. Chem. 43, 316 (2005).
53. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 98, Revision A.7, Gaussian, Inc., Pittsburgh, PA, 1998.
54. P. Lazzeretti, M. Malagoli, and R. Zanasi, Technical report on project " Sistemi informatici e calcolo parallelo.," Research Report No. 1/67, CNR, 1991.
55. See EPAPS Document No. E-JCPSA6-128-013820 for tables with all the results, obtained in this study and referred to in the text, in particular, for estimates from different CTOCD schemes. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
56. P. von Ragú Schleyer, C. Maerker, A. Dransfeld, H. Jiao, and N. J. R. van Eikema Hommes, J. Am. Chem. Soc. 118, 6317 (1996).
57. R. Zanasi, P. Lazzeretti, M. Malagoli, and F. Piccinini, J. Chem. Phys. 102, 7150 (1995).
58. B. A. Tavger and V. M. Zaitsev, Sov. Phys. JETP 3, 430 (1956).
59. M. Hamermesh, Group Theory and its Applications to Physical Problems (Addison-Wesley, London, 1972).
60. The LINUX and WINDOWS versions of the graphic code used to obtain three-dimensional representations of the stagnation graph and current density vector field of a series of molecules can be downloaded at https://theochem. chimfar.unimo.it/VED03/
61. S. Pelloni, A. Ligabue, and P. Lazzeretti, Org. Lett. 6, 4451 (2004).
62. A. Soncini, P. W. Fowler, P. Lazzeretti, and R. Zanasi, Chem. Phys. Lett. 401, 164 (2005).