Ring currents and aromaticity of monocyclic π-electron systems C6H6, B3N3H6, B3O3H3, C3N3H3, C5H5-, C7H7+, C3N3F3

Journal of Physical Chemistry A

Volumn 101, Issue 7, 1997, Pages 1409-1413

  Fowler, Patrick W ^a   Steiner, Erich ^a  

^a UNIVERSITY OF EXETER   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CURRENT DENSITY; ELECTRONS; FLUORINE; IONS; MAGNETIC FIELD EFFECTS; MAGNETIC PERMEABILITY; MATHEMATICAL TECHNIQUES; MOLECULES; NITROGEN; OXYGEN;

AROMATICITY; BORAZINE; BOROXINE; CYCLOPENTADIENYL ANION; HARTREE-FOCK METHOD; RING CURRENTS; TRIAZINE; TROPYLIUM CATION;

AROMATIC COMPOUNDS;

EID: 0031076151     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9637946     Document Type: Article

References (43)

1. Pauling, L. J. Chem. Phys. 1936, 4, 673.
2. London, F. J. Phys. Radium 1937, 8, 397.
3. Pople, J. A. J. Chem. Phys. 1956, 24, 1111.
4. McWeeny, R. Mol. Phys. 1958, 1, 311.
5. Haigh, C. W.; Mallion, R. B. Prog. Nucl. Magn. Reson. Spectrosc. 1980, 13, 303 and reference therein.
6. Keith, T. A.; Bader, R. F. W. Chem. Phys. Lett. 1993, 210, 223.
7. Keith, T. A.; Bader, R. F. W. J. Chem. Phys. 1993, 99, 3669.
8. Lazzeretti, P.; Malagoli, M.; Zanasi, R. Chem. Phys. Lett. 1994, 220, 299.
9. Coriani, S.; Lazzeretti, P.; Malagoli, M.; Zanasi, R. Theor. Chim. Acta 1994, 89, 181.
10. Zanasi, R.; Lazzeretti, P.; Malagoli, M.; Piccinini, F. J. Chem. Phys. 1995, 102, 7150.
11. Fowler, P. W.; Zanasi, R.; Cadioli, B.; Steiner, E. Chem. Phys. Lett. 1996, 251, 132.
12. Kutzelnigg, W. Isr. J. Chem. 1980, 19, 193.
13. Schindler, M.; Kutzelnigg, W. J. Chem. Phys. 1982, 76, 1919.
14. Fleischer, U.; Kutzelnigg, W.; Lazzeretti, P.; Mühlenkamp. V. J. Am. Chem. Soc. 1994, 116, 5296.
15. Steiner, E.; Fowler, P. W. Int. J. Quantum Chem. 1996, 60, 609.
16. Clar, E. Polycyclic hydrocarbons; Academic Press: London, 1964; Vol. 1.
17. Badger, G. M. Aromatic character and aromaticity, Cambridge University Press: London, 1969.
18. Garratt, P. J. Aromaticity; J. Wiley and Sons Ltd.: New York, 1986.
19. Lazzeretti, P.; Tossell, J. A. J. Mol. Struct.: THEOCHEM 1991, 236, 403.
20. Cooper, D. L.; Wright, S. C.; Gerratt, J.; Hyams, P. A.; Raimondi, M. J. Chem. Soc., Perkin Trans. 2 1989, 719.
21. Archibong, E. F.; Thakkar, A. J. Mol. Phys. 1994, 81, 557.
22. Minkin, V. J.; Glukhovtsev, M. N.; Simkin, B. Y. Aromaticity and Antiaromaticity: Electronic and Structural Aspects; J. Wiley and Sons Ltd.: New York, 1994.
23. Schleyer, P. von R.; Freeman, P. K.; Jiao, H.; Goldfuss, B. Angew. Chem., Int. Ed. Engl. 1995, 34, 337.
24. Schleyer, P. von R.; Jiao, H. Pure Appl. Chem. 1996, 68, 209.
25. Dauben, H. J.; Wilson, J. R.; Laity, J. L. Diamagnetic Susceptibility Exaltation as a Criterion of Aromaticity' In Nonbenzenoid Aromatics; Snyder, J. P., Ed.; Academic Press: New York, 1971, Vol. II.
26. Schleyer, P. von R.; Maerker, C.; Dransfeld, A.; Jiao, H.; van E Hommes, N. J. R. J. Am. Chem. Soc. 1996, 118, 6317.
27. Lazzeretti, P.; Zanasi, R. SYSMO package; University of Modena: Italy.
28. McWeeny, R. Chem. Phys. Lett. 1971, 9, 341.
29. Chan, S. I.; Das, T. P. J. Chem. Phys. 1962, 37, 1527.
30. Sadlej, A. J. Acta Physica Pol. 1976, A49, 666.
31. Edwards, T. G.; McWeeny, R. Chem. Phys. Lett. 1971, 10, 283.
32. Ditchfield, R. Mol. Phys. 1974, 27, 789.
33. Lazzeretti, P.; Malagoli, M.; Zanasi, R. J. Mol. Struct.: THEOCHEM. 1991, 234, 127.
34. van Duijneveldt, F. B. IBM Research Report RJ945; IBM Research Lab.: San Jose, CA, 1971.
35. Dunning, T. H. J. Chem. Phys. 1971, 55, 3958.
36. Amos, R. D.; Rice, J. E. The Cambridge Analytical Derivatives Package; Cambridge, UK, 1987.
37. Haddon, R. C. Pure Appl. Chem. 1982, 54, 1129.
38. Boyd, R. J.; Choi, S. C.; Hale, C. C. Chem. Phys. Lett. 1984, 112, 136.
39. Černušák, I.; Fowler, P. W.; Steiner, E. Mol. Phys., in press.
40. Dennis, G. R.; Ritchie, G. L. D. J. Phys. Chem. 1993, 97, 8403.
41. Blanch, E. W.; Dennis, G. R.; Ritchie, G. L. D.; Wormell, P. J. Mol. Struct.: 1991, 248, 201.
42. Alms, G. R.; Burnham, A. K.; Flygare, W. H. J. Chem. Phys. 1975, 63, 3321.
43. Hough, W. V.; Schaeffer, G. W.; Dzurus, M.; Stewart, A. C. J. Am. Chem. Soc. 1955, 77, 864.