Ring current patterns in annelated bicyclic polyenes

Journal of Physical Chemistry A

Volumn 106, Issue 23, 2002, Pages 5703-5708

  Havenith, Remco W A ^a   Lugli, Francesca ^a   Fowler, Patrick W ^a   Steiner, Erich ^a  

^a UNIVERSITY OF EXETER   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ANNELATED BICYCLIC POLYENES; ANTIAROMATIC RINGS; RING CURRENT PATTERNS;

ATOMS; CROSSLINKING; CURRENT DENSITY; ELECTRONS; HYDROGEN; MOLECULAR ORIENTATION; MOLECULES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; NUMERICAL ANALYSIS; SYNTHESIS (CHEMICAL);

ORGANIC POLYMERS;

EID: 0037071997     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0204962     Document Type: Article

References (49)

1. Elvidge, J. A.; Jackman, L. M. J. Chem. Soc. 1961, 859.
2. Smith, M. B.; March, J. March's Advanced Organic Chemistry. Reactions, Mechanisms and Structure, 5th ed.; Wiley-Interscience: New York, 2001.
3. Pople, J. A. J. Chem. Phys. 1956, 24, 1111.
4. Schleyer, P. v. R.: Maerker, C.; Dransfeld, A.; Jiao, H.; van Eikema Hommes, N. J. R. J. Am. Chem. Soc. 1996, 118, 6317.
5. Schleyer, P. v. R.; Jiao, H. Pure Appl. Chem. 1996, 68, 209.
6. Keith, T. A.; Bader, R. F. W. J. Chem. Phys. 1993, 99, 3669.
7. Keith, T. A.; Bader, R. F. W. Chem. Phys. Lett. 1993, 210, 223.
8. Zanasi, R.; Lazzeretti, P.; Malagoli, M.; Piccinini, F. J. Chem. Phys. 1995, 102, 7150.
9. Zanasi, R. J. Chem. Phys. 1996, 105, 1460.
10. Steiner, E.; Fowler, P. W. J. Phys. Chem. A 2001, 105, 9553.
11. Steiner, E.; Fowler, P. W. Chem. Commun. 2001, 2220.
12. London, F. J. Phys. Radium 1937, 8, 397.
13. Pasquarello, A.; Schlüter, M.; Haddon, R. C. Phys. Rev. A 1993, 47, 1783.
14. Coriani, S.; Lazzeretti, P.; Malagoli, M.; Zanasi, R. Theor. Chim. Acta 1994, 89, 181.
15. Breslow, R.; Napierski, J.; Clarke, T. C. J. Am. Chem. Soc. 1975, 97, 6275.
16. Marquardt, R.; Sander, W.; Kraka, E. Angew. Chem., Int. Ed. Engl. 1996, 35, 746.
17. Bally, T.; Chai, S.; Neuenschwander, M.; Zhu, Z. J. Am. Chem. Soc. 1997, 119, 1869.
18. Trahanovsky, W. S.; Fischer, D. R. J. Am. Chem. Soc. 1990, 112, 4971.
19. Dauben, H. J., Jr.; Bertelli, D. J. J. Am. Chem. Soc. 1961, 83, 4659.
20. Oda, M.; Oikawa, H. Tetrahedron Lett. 1980, 21, 107.
21. Kawka, D.; Mues, P.; Vogel, E. Angew. Chem., Int. Ed. Engl. 1983, 22, 1003.
22. Ohta, K.; Shima, T. Chem. Phys. Lett. 1994, 217, 7.
23. Kozlowski, P.; Rauhut, G.; Pulay, P. J. Chem. Phys. 1995, 103, 5650.
24. Zywietz, T. K.; Jiao, H.; Schleyer, P. v. R.; de Maijere, A. J. Org. Chem. 1998, 63, 3417.
25. Toyota, A.; Koseki, S.; Shiota, M. J. Phys. Chem. A 2000, 104, 5343.
26. Warner, P. M.; Jones, G. B. J. Am. Chem. Soc. 2001, 123, 10322.
27. Hess, B. A., Jr. Eur. J. Org. Chem. 2001, 2185.
28. Winkler, M.; Sander, W. J. Phys. Chem. A 2001, 105, 10422.
29. Kraka, E.; Anglada, J.; Hjerpe, A.; Filatov, M.; Cremer, D. Chem. Phys. Lett. 2001, 348, 115.
30. Bernstein, H. J.; Schneider, W. G.; Pople, J. A. Proc. R. Soc. (London), Ser. A 1956, 236, 515.
31. Hamai, S.; Ikeda, T.; Nakamura, A.; Ikeda, H.; Ueno, A.; Toda, F. J. Am. Chem. Soc. 1992, 114, 6012.
32. Selco, J. I.; Brooks, T.; Chang, M.; Trieu, M. T. J. Org. Chem. 1994, 59, 429.
33. Elix, J. A.; Sargent, M. V. J. Am. Chem. Soc. 1969, 91, 4734.
34. Steiner, E.; Fowler, P. W. Int. J. Quantum Chem. 1996, 60, 609.
35. Ermer, O.; Klärner, F.-G.; Wette, M. J. Am. Chem. Soc. 1986, 108, 4908.
36. Komatsu, K.; Nishinaga, T.; Aonuma, S.; Hirosawa, C.; Takeuchi, K.; Lindner, H. J.; Richter, J. Tetrahedron Lett. 1991, 32, 6767.
37. Matsuura, A.; Komatsu, K. J. Am. Chem. Soc. 2001, 123, 1768.
38. Schleyer, P. v. R.; Jiao, H.; Sulzbach, H. M.; Schaeffer, H. F., III J. Am. Chem. Soc. 1996, 118, 2093.
39. Fowler, P. W.; Havenith, R. W. A.; Jenneskens, L. W.; Soncini, A.; Steiner, E. Chem. Commun. 2001, 2386.
40. Fowler, P. W.; Havenith, R. W. A.; Jenneskens, L. W.; Soncini, A.; Steiner, E. Angew. Chem., in press.
41. Guest, M. F.; van Lenthe, J. H.; Kendrick, J.; Schöffel, K.; Sherwood, P.; Harrison, R. J. GAMESS-UK, a package of ab initio programs, with contributions from Amos, R, D.; Buenker, R. J.; van Dam, H. J. J.; Dupuis, M.; Handy, N. C.; Hillier, I. H.; Knowles, P. J.; Bonai-Koutecký, V.; von Niessen, W.; Harrison, R. J.; Rendell, A. P.; Saunders, V. R.; Stone, A. J.; Tozer, D. J.; de Vries, A. H, 2000.
42. It is derived from the original GAMESS code by: Dupuis, M.; Spangler, D.; Wendolowski, J. NRCC Software Catalog, Vol. 1, Program No. QG01 (GAMESS), 1980.
43. Lazzeretti, P.; Zanasi, R. SYSMO package; University of Modena: Modena Italy, 1980; additional routines by E. Steiner and P. W. Fowler.
44. Binsch, G.; Heilbronner, E.; Murrell, J. N. Mol. Phys. 1966, 11, 205.
45. Fowler, P. W.; Rassat, A. Phys. Chem. Chem. Phys., in press.
46. Streitwieser, A., Jr. Molecular Orbital Theory for Organic Chemists, 2nd. ed.; John Wiley & Sons: New York, 1962.
47. Steiner, E.; Fowler, P. W. Chem. Phys. Chem. 2002, 3, 114.
48. Jemmis, E. D.; Subramanian, G.; Kos, A. J.; Schleyer, P. v. R. J. Am. Chem. Soc. 1997, 119, 9504.
49. Fowler, P. W.; Steiner, E.; Acocella, A.; Jenneskens, L. W.; Havenith, R. W. A. J. Chem. Soc., Perkin Trans. 2 2001, 1058.