Circular dichroism of helicenes investigated by time-dependent density functional theory

Journal of the American Chemical Society

Volumn 122, Issue 8, 2000, Pages 1717-1724

  Furche, Filipp ^a   Ahlrichs, Reinhart ^a   Wachsmann, Claudia ^b   Weber, Edwin ^b   Sobanski, Adam ^c   Vögtle, Fritz ^c   Grimme, Stefan ^c  

^a UNIVERSITY OF KARLSRUHE   (Germany)

^b TU BERGAKADEMIE FREIBERG   (Germany)

^c UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROCARBON;

ARTICLE; CHEMICAL STRUCTURE; CIRCULAR DICHROISM; OPTICAL ROTATION; PHYSICAL CHEMISTRY; STRUCTURE ANALYSIS;

EID: 0034090652     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja991960s     Document Type: Article

References (48)

1. Tinoco, I., Jr.; Woody, R. W. J. Chem. Phys. 1964, 40, 160.
2. Moffit, W.; Woodward, R. B.; Moscowitz, A.; Klyne, W.; Djerassi, C. J. Am. Chem. Soc. 1961, 83, 4013.
3. Runge, E.; Gross, E. K. U. Phys. Rev. Lett. 1984, 52, 997.
4. Gross, E. K. U.; Kohn, W. Adv. Quantum Chem. 1990, 21, 255.
5. Casida, M. E. Time-Dependent Density Functional Response Theory for Molecules. In Recent advances in density functional methods; Chong, D. P., Ed.; World Scientific: Singapore, 1995; Vol. 1.
6. Gross, E. K. U.; Dobson, J. F.; Petersilka, M. Top. Curr. Chem. 1996, 181, 81.
7. Bauernschmitt, R.; Ahlrichs, R Chem. Phys. Lett. 1996, 256, 454.
8. Jamorski, C.; Casida, M. E.; Salahub, D. R. J. Chem. Phys. 1996, 104, 5134.
9. Görling, A.; Heinze, H. H.; Ruzankin, S. P.; Staufer, M.; Rösch, N. J. Chem. Phys. 1999, 110, 2785.
10. Hirata, S.; Head-Gordon, M. H. Chem. Phys. Lett. 1999, 102, 375.
11. Nakanishi, K., Berova, N., Woody, R. W., Eds. Circular Dichroism: Principles and Applications; VCH: New York, 1994.
12. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165 (current version: see http://www.chemie.uni-karlsruhe.de/PC/TheoChem).
13. Meurer, K. P.; Vögtle, F. Top. Curr. Chem. 1985, 127, 1.
14. Martin, R. H. Angew. Chem., Int. Ed. Engl. 1974, 13, 649.
15. Laarhoven, H.; Prinsen, J. C. Top. Curr. Chem. 1983, 125, 63.
16. Grimme, S.; Harren, J.; Sobanski, A.; Vögtle, F. Eur. J. Org. Chem. 1998, 1491.
17. Petersilka, M.; Grossmann, U. J.; Gross, E. K. U. Phys. Rev. Lett. 1996, 76, 1212.
18. McLachlan, A. D.; Ball, M. A. Rev. Mod. Phys. 1964, 36, 844.
19. Hansen, A. E.; Bouman, T. D. Adv. Chem. Phys. 1980, 44, 545.
20. Furche, F.; Ahlrichs, R. In preparation.
21. Goeppert-Mayer, M. Ann. Phys. 1931, 9, 273.
22. Zangwil, A.; Soven, P. Phys. Rev. A 1980, 21, 1561.
23. van Gisbergen, S. J. A.; Kootstra, F.; Schipper, P. R. T.; Gritsenko, O. V.; Snijders, J. G.; Baerends, E. J. Phys. Rev. A 1998, 57, 2556.
24. Casida, M. E.; Jamorski, C.; Casida, K. C.; Salahub, D. R. J. Chem. Phys. 1998, 108, 4439.
25. van Leeuven, R.; Gritsenko, O. V.; Baerends, H. J. Top. Curr. Chem. 1995, 180, 107.
26. Tozer, D. J.; Handy, N. C. J. Chem. Phys. 1998, 109. 10180.
27. Weiss, H.; Ahlrichs, R.; Häscr, M. J. Chem. Phys. 1993, 99, 1262.
28. Crouzeix, M.; Philippe, B.; Sadkane, M. SIAM J. Sci. Comput. 1994, 15, 62.
29. Bauernschmitt, R.; Häser, M.; Treutler, O.; Ahlrichs, R. Chem. Phys. Lett. 1997, 264, 573.
30. Dupuis, M.; King, H. F. Int. J. Quantum Chem. 1977, 11, 613.
31. Taylor, P. R. Int. J. Quantum Chem. 1985, 27, 89.
32. van Wüllen, C. Chem. Phys. Lett. 1994, 219, 8.
33. Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571.
34. Grimme, S.; Peyerimhoff, S. D. Chem. Phys. 1996, 204, 411.
35. McIntosh, A. O.; Mouteath-Robertson, J.; Vaud, V. J. Chem. Soc. 1954, 1661.
36. DeRango, C.; Tsoucaris, G.; Delerq, J. P.; Germain, G.; Putzeys, J. P. Cryst. Struct. Commun. 1973, 2, 189.
37. van den Hark, T. H. M.; Beurskens, P. T. Cryst. Struct. Commun. 1976, 5, 247.
38. Becke, A. D. Phys. Res. A 1988, 36, 3098.
39. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
40. Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829.
41. Weigang, O. E., Jr.; Turner, J. A.; Trouard, P. A. J. Chem. Phys. 1966, 45, 1126.
42. Weigang, O. E., Jr.; Trouard Dodson, P. A. J. Chem. Phys. 1968, 49, 4248.
43. Brown, A.; Kemp, C. M.; Mason, S. F. J. Chem. Soc. A 1971, 751.
44. Brown, J. M.; Field, I. P.; Sidebottom, P. J. Tetrahedron Lett. 1981, 22, 4867.
45. Brickell, W. S.; Brown, A.; Kemp, C. M.; Mason, S. F. J. Chem. Soc. A 1971, 756.
46. Jones, R. N.; Spinner, E. Spectrochim. Acta 1960, 16, 1060.
47. Palewska, K.; Chojnacki, H. Mol. Cryst. Liq. Cryst. 1993, 229, 31.
48. Newman, M. S.; Darlak, R. S.; Tsai, L. J. Am. Chem. Soc. 1967, 89, 6191.