The ring current model of the pentaprismane molecule

Journal of Computational Chemistry

Volumn 32, Issue 8, 2011, Pages 1599-1611

  Pelloni, Stefano ^a   Carion, Raphaal ^b   Liégeois, Vincent ^b   Lazzeretti, Paolo ^a  

^a UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

^b UNIVERSITY OF NAMUR   (Belgium)

Author keywords

anisotropy of magnetic properties; current density maps; prismanes; proton and carbon chemical shifts; ring currents

Indexed keywords

BIOT-SAVART LAW; CENTER OF MASS; CURRENT DENSITY MAPS; DENSITY FIELDS; DENSITY MAPS; ELECTRON CLOUDS; ELECTRON FLOW; ELECTRONIC CURRENT; GRAPHIC TOOL; HARTREE-FOCK; MOLECULAR DOMAINS; NUCLEAR SHIELDING; PHASE PORTRAIT; PLANAR MAPS; PRISMANES; QUANTUM MECHANICAL; RING CURRENT EFFECTS; RING CURRENTS; SPATIAL FEATURES; SYMMETRY AXIS; THREE-DIMENSIONAL MODEL; TOPOLOGICAL STRUCTURE;

CHEMICAL SHIFT; CURRENT DENSITY; HYDROGEN; MAGNETIC ANISOTROPY; MAGNETIC FIELDS; MOLECULAR MECHANICS; PROTONS; THREE DIMENSIONAL; TOPOLOGY;

MAGNETIC SHIELDING;

EID: 79953791991     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21739     Document Type: Article

References (54)

1. Hargittai, I.,;, Hargittai, M., Symmetry Through the Eyes of a Chemist, 2nd ed.; Plenum Press: New York, 1995.
2. Honegger, E.,;, Heilbronner, E., In Theoretical Models of Chemical Bonding, Part 3: Molecular Spectroscopy, Electronic Structure, and Intramolecular Interaction, MaksiÄ, Z. B., Ed.; Springer-Verlag: Berlin, 1991.
3. Gleiter, R.,;, Henning, H., Eds. Modern Cyclophane Chemistry; Wiley-VCH: Weinheim, 2008.
4. Gan, L.-H., Chem Phys Lett 2006, 421, 305-308.
5. Moran, D.,;, Manoharan, M.,;, Heine, T.,;, von Ragué Schleyer, P., Org Lett 2003, 5, 23-26.
6. Honegger, E.,;, Eaton, P. E.,;, Shankar, K. R.,;, Heilbronner, E., Helvet Chim Acta 2004, 65, 1982-1989.
7. Krivdin, L. B., Magn Res Chem 2004, 42, 919-930.
8. Karpushenkava, L. S.,;, Kabo, G. J.,;, Bazyleva, A. B., J Mol Struct: THEOCHEM 2009, 913, 43-49.
9. Havenith, R. W. A.,;, Fowler, P. W.,;, Steiner, E., Chem Phys Lett 2003, 371, 276-283.
10. Pelloni, S.,;, Lazzeretti, P., J Chem Phys 2008, 128, 194305-1-194305-10.
11. von Ragué Schleyer, P.,;, Maerker, C.,;, Dransfeld, A.,;, Jiao, H.,;, van Eikema Hommes, N. J. R., J Am Chem Soc 1996, 118, 6317-6318.
12. Pelloni, S.,;, Lazzeretti, P., J Phys Chem A 2008, 112, 5175-5186.
13. Lazzeretti, P., Phys Chem Chem Phys 2004, 6, 217-223.
14. Faglioni, F.,;, Ligabue, A.,;, Pelloni, S.,;, Soncini, A.,;, Viglione, R. G.,;, Ferraro, M. B.,;, Zanasi, R.,;, Lazzeretti, P., Org Lett 2005, 7, 3457-3460.
15. Pelloni, S.,;, Lazzeretti, P.,;, Zanasi, R., J Phys Chem A 2007, 111, 8163-8169.
16. Carion, R.,;, Champagne, B.,;, Monaco, G.,;, Zanasi, R.,;, Pelloni, S.,;, Lazzeretti, P., J Chem Theor Comput 2010, 6, 2002-2018.
17. Jiao, H.,;, Nagelkerke, R.,;, Kurtz, H. A.,;, Williams, R. V.,;, Borden, W. T.,;, von Ragué Schleyer, P., J Am Chem Soc 1997, 119, 5921-5929.
18. Exner, K.,;, von Ragué Schleyer, P., J Phys Chem A 2001, 105, 3407-3416.
19. Wu, W.,;, Ma, B.,;, Wu, J. I.-C.,;, von Ragué Schleyer, P.,;, Mo, Y., Chem Eur J 2009, 15, 9730-9736.
20. Bettinger, H. F.,;, Pak, C. H.,;, Xie, Y. M.,;, von Ragué Schleyer, P.,;, Schaefer, H. F., J Chem Soc Perkin Trans 2 1999, 2377-2381.
21. Sauers, R. R., Tetrahedron 1998, 54, 337-348.
22. Walsh, A. D., Nature 1947, 159, 165.
23. Walsh, A. D., Nature 1947, 159, 712-713.
24. Lazzeretti, P., In Progress in Nuclear Magnetic Resonance Spectroscopy, Vol. 36;, Emsley, J. W.,;, Feeney, J.,;, Sutcliffe, L. H., Eds.; Elsevier, 2000; pp. 1-88.
25. Pelloni, S.,;, Faglioni, F.,;, Zanasi, R.,;, Lazzeretti, P., Phys Rev A 2006, 74, 012506.
26. Pelloni, S.,;, Lazzeretti, P., Theor Chem Acc 2007, 117, 903-913.
27. Pelloni, S.,;, Lazzeretti, P., Theor Chem Acc 2007, 118, 89-97.
28. Pelloni, S.,;, Lazzeretti, P.,;, Zanasi, R., Theor Chem Acc 2009, 123, 353-364.
29. Pelloni, S.,;, Lazzeretti, P., Chem Phys 2009, 356, 153-163.
30. Pelloni, S.,;, Lazzeretti, P.,;, Zanasi, R., J Phys Chem A 2009, 113, 14465-14479.
31. Pelloni, S.,;, Lazzeretti, P.,;, Zanasi, R., J Phys Chem A 2007, 111, 3110-3123.
32. Gomes, J. A. N. F., Phys Rev A 1983, 28, 559-566.
33. Gomes, J. A. N. F., J Chem Phys 1983, 78, 4585-4591.
34. Jameson, C. J.,;, Buckingham, A. D., J Phys Chem 1979, 83, 3366-3371.
35. Jameson, C. J.,;, Buckingham, A. D., J Chem Phys 1980, 73, 5684-5692.
36. Jackson, J. D., Classical Electrodynamics, 3rd ed.; Wiley: New York, 1999; pp. 175,178.
37. Eaton, P. E.,;, Or, Y. S.,;, Branca, S. J.,;, Shankar, B. R., Tetrahedron 1986, 42, 1621-1631.
38. Dauben, W. G.,;, Cunningham, A. F., Jr.,; J Org Chem 1983, 48, 2842-2847.
39. Eaton, P. E.,;, Or, Y. S.,;, Branca, S. J., J Am Chem Soc 1981, 103, 2134-2136.
40. Eaton, P. E.,;, Or, Y. S.,;, Branca, S. J., J Am Chem Soc 1981, 103, 7037.
41. Chen, K.-H.,;, Allinger, N. L., J Mol Struct: THEOCHEM 2002, 581, 215-237.
42. Jenkins, S. J.,;, King, D. A., Chem Phys Lett 2000, 317, 381-387.
43. Ferraro, M. B.,;, Faglioni, F.,;, Ligabue, A.,;, Pelloni, S.,;, Lazzeretti, P., Magn Res Chem 2005, 43, 316-320.
44. Frisch, M. J.,;, Trucks, G. W., et al., Schlegel, H. B.,;, Scuseria, G. E.,;, Robb, M. A.,;, Cheeseman, J. R.,;, Montgomery, J. A., Jr.,;, Vreven, T.,;, Kudin, K. N.,;, Burant, J. C.,;, Millam, J. M.,;, Iyengar, S. S.,;, Tomasi, J.,;, Barone, V.,;, Mennucci, B.,;, Cossi, M.,;, Scalmani, G.,;, Rega, N.,;, Petersson, G. A.,;, Nakatsuji, H.,;, Hada, M.,;, Ehara, M.,;, Toyota, K.,;, Fukuda, R.,;, Hasegawa, J.,;, Ishida, M.,;, Nakajima, T.,;, Honda, Y.,;, Kitao, O.,;, Nakai, H.,;, Klene, M.,;, Li, X.,;, Knox, J. E.,;, Hratchian, H. P.,;, Cross, J. B.,;, Bakken, V.,;, Adamo, C.,;, Jaramillo, J.,;, Gomperts, R.,;, Stratmann, R. E.,;, Yazyev, O.,;, Austin, A. J.,;, Cammi, R.,;, Pomelli, C.,;, Ochterski, J. W.,;, Ayala, P. Y.,;, Morokuma, K.,;, Voth, G. A.,;, Salvador, P.,;, Dannenberg, J. J.,;, Zakrzewski, V. G.,;, Dapprich, S.,;, Daniels, A. D.,;, Strain, M. C.,;, Farkas, O.,;, Malick, D. K.,;, Rabuck, A. D.,;, Raghavachari, K.,;, Foresman, J. B.,;, Ortiz, J. V.,;, Cui, Q.,;, Baboul, A. G.,;, Clifford, S.,;, Cioslowski, J.,;, Stefanov, B. B.,;, Liu, G.,;, Liashenko, A.,;, Piskorz, P.,;, Komaromi, I.,;, Martin, R. L.,;, Fox, D. J.,;, Keith, T.,;, Al-Laham, M. A.,;, Peng, C. Y.,;, Nanayakkara, A.,;, Challacombe, M.,;, Gill, P. M. W.,;, Johnson, B.,;, Chen, W.,;, Wong, M. W.,;, Gonzalez, C.,;, Pople, J. A., Gaussian 2003, Revision B.05; Gaussian, Inc.: Pittsburgh PA, 2003.
45. Lazzeretti, P.,;, Malagoli, M.,;, Zanasi, R., Sistemi Informatici e Calcolo Parallelo, Research Report 1/67, CNR, 1991.
46. Keith, T. A.,;, Bader, R. F. W., Chem Phys Lett 1993, 210, 223-231.
47. Lazzeretti, P.,;, Malagoli, M.,;, Zanasi, R., Chem Phys Lett 1994, 220, 299-304.
48. Zanasi, R., J Chem Phys 1996, 105, 1460-1469.
49. Soncini, A.,;, Lazzeretti, P.,;, Zanasi, R., Chem Phys Lett 2006, 421, 21-26.
50. Gomes, J. A. N. F. J., Mol Struct (THEOCHEM) 1983, 93, 111-127.
51. Gomes, J. A. N. F.,;, Mallion, R. B., Chem Rev 2001, 101, 1349-1383.
52. Milnor, J. W., Topology from the Differentiable Viewpoint; University of Virginia Press: Charlottesville, VA, 1997.
53. Guillemin, V.,;, Pollack, A., Differential Topology; Prentice-Hall: Englewood Cliffs, 1974.
54. Bader, R. F. W.,;, Keith, T. A., J Chem Phys 1993, 99, 3683-3693.