Electronic structure calculations on helicenes. Concerning the chirality of helically twisted aromatic systems

Chemical Physics

Volumn 203, Issue 3, 1996, Pages 309-316

  Buss, Volker ^a   Kolster, Klaus ^a  

^a UNIVERSITY OF DUISBURG ESSEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0030542658     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/0301-0104(95)00406-8     Document Type: Article

References (55)

1. A. Volosov and R.W. Woody, in: Circular dichroism. Principles and application, eds. K. Nakanishi, N. Berova and R.W. Woody (VCH, Weinheim, 1994) p. 59.
2. N. Harada and K. Nakanishi, Circular dichroic spectroscopy. Exciton coupling in organic stereochemistry (University Science Books, 1983).
3. I. Tinoco Jr., Advan. Chem. Phys. 4 (1962) 113.
4. A. Rauk and J.M. Barriel, Chem. Phys. 25 (1977) 409; A. Rauk and S. Collins, J. Mol. Spectry. 105 (1984) 438; G.V. Shustov and A. Rauk, in: Proc. 5th Intern. Conf. on CD, Colorado, (1993) p. 261.
5. A. Rauk and J.M. Barriel, Chem. Phys. 25 (1977) 409; A. Rauk and S. Collins, J. Mol. Spectry. 105 (1984) 438; G.V. Shustov and A. Rauk, in: Proc. 5th Intern. Conf. on CD, Colorado, (1993) p. 261.
6. A. Rauk and J.M. Barriel, Chem. Phys. 25 (1977) 409; A. Rauk and S. Collins, J. Mol. Spectry. 105 (1984) 438; G.V. Shustov and A. Rauk, in: Proc. 5th Intern. Conf. on CD, Colorado, (1993) p. 261.
7. M. Camell, S. Grimme and S.D. Peyerimhoff, Chem. Phys. 179 (1994) 385; M. Carnell and S.D. Peyerimhoff, Chem. Phys. 183 (1993) 37.
8. M. Camell, S. Grimme and S.D. Peyerimhoff, Chem. Phys. 179 (1994) 385; M. Carnell and S.D. Peyerimhoff, Chem. Phys. 183 (1993) 37.
9. Aa.E. Hansen, B. Voigt and S. Rettrup, Intern. J. Quantum Chem. 23 (1983) 595; Aa.E. Hansen and T.D. Bouman, in: Proc. 2nd Intern. Conf. on CD, Bochum, (1978) p. 578.
10. Aa.E. Hansen, B. Voigt and S. Rettrup, Intern. J. Quantum Chem. 23 (1983) 595; Aa.E. Hansen and T.D. Bouman, in: Proc. 2nd Intern. Conf. on CD, Bochum, (1978) p. 578.
11. Y.-H. Pao and D.P. Santry, J. Am. Chem. Soc. 88 (1966) 4157; W. Hug and G. Wagniere, Theoret. Chim. Acta 18 (1970) 57; J. Linderberg and J. Michl, J. Am. Chem. Soc. 92 (1970) 2619.
12. Y.-H. Pao and D.P. Santry, J. Am. Chem. Soc. 88 (1966) 4157; W. Hug and G. Wagniere, Theoret. Chim. Acta 18 (1970) 57; J. Linderberg and J. Michl, J. Am. Chem. Soc. 92 (1970) 2619.
13. Y.-H. Pao and D.P. Santry, J. Am. Chem. Soc. 88 (1966) 4157; W. Hug and G. Wagniere, Theoret. Chim. Acta 18 (1970) 57; J. Linderberg and J. Michl, J. Am. Chem. Soc. 92 (1970) 2619.
14. F.S. Richardson, D.D. Shillady and J.E. Bloor, J. Phys. Chem. 75 (1973) 2466; J. Ridley and M. Zerner, Theoret. Chim. Acta 32 (1973) 111.
15. F.S. Richardson, D.D. Shillady and J.E. Bloor, J. Phys. Chem. 75 (1973) 2466; J. Ridley and M. Zerner, Theoret. Chim. Acta 32 (1973) 111.
16. S. Grimme, S.D. Peyerimhoff, S. Bartram, F. Vögtle, A. Breest and J. Hormes, Chem. Phys. Letters 213 (1993) 32; S. Grimme, R. Lemmerz and F. Vögtle, Chem. Ber. 127 (1994) 2081; S. Grimme, I. Pischel, F. Vögtle and M. Nieger, J. Am. Chem. Soc. 117 (1995) 157.
17. S. Grimme, S.D. Peyerimhoff, S. Bartram, F. Vögtle, A. Breest and J. Hormes, Chem. Phys. Letters 213 (1993) 32; S. Grimme, R. Lemmerz and F. Vögtle, Chem. Ber. 127 (1994) 2081; S. Grimme, I. Pischel, F. Vögtle and M. Nieger, J. Am. Chem. Soc. 117 (1995) 157.
18. S. Grimme, S.D. Peyerimhoff, S. Bartram, F. Vögtle, A. Breest and J. Hormes, Chem. Phys. Letters 213 (1993) 32; S. Grimme, R. Lemmerz and F. Vögtle, Chem. Ber. 127 (1994) 2081; S. Grimme, I. Pischel, F. Vögtle and M. Nieger, J. Am. Chem. Soc. 117 (1995) 157.
19. J.J.P. Stewart, J. Comput. Chem. 10, (1989) 209, 221.
20. N.L. Allinger and H.L. Flanagan. J. Comput. Chem. 4 (1983) 399.
21. J. Del Bene, H.H. Jaffe and R.L. Kuehnlenz, Program No. 174, Quantum Chemistry Program Exchange, University of Indiana, Bloomington, IN.
22. See, e.g., H.J. Dewey, H. Deger, W. Frölich, B. Dick, K.A. Klingensmith, G. Hohlneicher, E. Vogel and J. Michl, J. Am. Chem. Soc. 102 (1980) 6412.
23. K. Nishimoto and N. Mataga, Z. Phys. Chem. 12 (1957) 335.
24. H. Ichimura and A. Rauk, J. Chem. Phys. 59 (1973) 5720.
25. A. Rauk, J.O. Jarrie, H. Ichimura and J.J. Buriel, J. Am. Chem. Soc. 97 (1975) 5656.
26. P.T. Beurskens, G. Beurskens and Th. E.M. van den Hark, Cryst. Struct. Commun. 5 (1976) 241; Th. E.M. van den Hark and P.T. Beurskens, Cryst. Struct. Commun. 5 (1976) 247.
27. P.T. Beurskens, G. Beurskens and Th. E.M. van den Hark, Cryst. Struct. Commun. 5 (1976) 241; Th. E.M. van den Hark and P.T. Beurskens, Cryst. Struct. Commun. 5 (1976) 247.
28. V. Buss and K. Kolster, Z. Phys. Chem. N.F. 162 (1989) 73; B. Dick and G. Hohlneicher, Chem. Phys. Letters 97 (1983) 324.
29. V. Buss and K. Kolster, Z. Phys. Chem. N.F. 162 (1989) 73; B. Dick and G. Hohlneicher, Chem. Phys. Letters 97 (1983) 324.
30. R.N. Armstrong, H.L. Ammon and J.N. Darnow, J. Am. Chem. Soc. 109 (1987) 2077.
31. L. Eggers, V. Buss and G. Henkel, Angew. Chem., in press.
32. M.S. Newman and D. Lednicer, J. Am. Chem. Soc. 78 (1965) 4765.
33. R.H. Martin and M. Baes, Tetrahedron 31 (1975) 2135.
34. R.H. Martin, Angew. Chem. 86 (1974) 727; Angew. Chem. Intern. Ed. Engl. 13 (1974) 649; W.H. Laarhoven and W.J. Prinsen, Topics Current Chem. 125 (1984) 63; G. Omerek, U. Seiffert and A. Janecka, Chemiker-Zeitung 111 (1987) 69.
35. R.H. Martin, Angew. Chem. 86 (1974) 727; Angew. Chem. Intern. Ed. Engl. 13 (1974) 649; W.H. Laarhoven and W.J. Prinsen, Topics Current Chem. 125 (1984) 63; G. Omerek, U. Seiffert and A. Janecka, Chemiker-Zeitung 111 (1987) 69.
36. R.H. Martin, Angew. Chem. 86 (1974) 727; Angew. Chem. Intern. Ed. Engl. 13 (1974) 649; W.H. Laarhoven and W.J. Prinsen, Topics Current Chem. 125 (1984) 63; G. Omerek, U. Seiffert and A. Janecka, Chemiker-Zeitung 111 (1987) 69.
37. R.H. Martin, Angew. Chem. 86 (1974) 727; Angew. Chem. Intern. Ed. Engl. 13 (1974) 649; W.H. Laarhoven and W.J. Prinsen, Topics Current Chem. 125 (1984) 63; G. Omerek, U. Seiffert and A. Janecka, Chemiker-Zeitung 111 (1987) 69.
38. J.B.M. Somers, J.H. Borkent and W.H. Laarhoven, Recl. Trav. Chim. Pays-Bas 100 (1981) 110.
39. H.J. Lindner, Tetrahedron 31 (1975) 281.
40. R.H. Martin and M.J. Marchant, Tetrahedron 30 (1974) 343.
41. H.J. Bestmann and W. Both, Angew. Chem. 84 (1972) 293; Angew. Chem. Intern. Ed. Engl. 11 (1972) 296.
42. H.J. Bestmann and W. Both, Angew. Chem. 84 (1972) 293; Angew. Chem. Intern. Ed. Engl. 11 (1972) 296.
43. D.A. Lightner, D.T. Hefelfinger, T.W. Powers, G.W. Frank and K.N. Trueblood, J. Am. Chem. Soc. 94 (1972) 3492.
44. W.S. Brickell, A. Brown, C.M. Kemp and S.F. Mason, J. Chem. Soc. A (1971) 756.
45. A.J. Moscowitz, Tetrahedron 13 (1961) 48.
46. A. Brown, C.M. Kemp and S.F. Mason, J. Chem. Soc. A (1971) 751.
47. A. Brown, C.M. Kemp and S.F. Mason, Mol. Phys. 20 (1971) 787.
48. I. Tinoco and R.W. Woody, J. Chem. Phys. 40 (1964) 160.
49. D.D. Fitts and J.G. Kirkwood, J. Am. Chem. Soc. 77 (1955) 4940.
50. L. Salem, The molecular orbital theory of conjugated systems (Benjamin, New York, 1972).
51. N.S. Ham and K. Ruedenberg, J. Chem. Phys. 25 (1956) 13.
52. J.R. Platt, J. Chem. Phys. 17 (1949) 484.
53. E. Clar and D. G. Stewart, J. Am. Chem. Soc. 74 (1952) 6235.
54. O.E. Weigang, J.A. Turner and P.A. Trouard, J. Chem. Phys. 45 (1966) 1126.
55. S. Obenland and W. Schmidt, J. Am. Chem. Soc. 97 (1975) 6633.