Spectroscopic Detection and Theoretical Studies of a 2:1 Bromine-Olefin π Complex

Angewandte Chemie (International Edition in English)

Volumn 36, Issue 12, 1997, Pages 1284-1287

  Bianchini, Roberto ^a   Chiappe, Cinzia ^d   Lenoir, Dieter ^b   Lemmen, Peter ^e   Herges, Rainer ^c   Grunenberg, Jörg ^c  

^a UNIVERSITY OF CATANIA   (Italy)

^b INSTITUTE OF EPIDEMIOLOGY   (Germany)

^c TECHNICAL UNIVERSITY OF BRAUNSCHWEIG   (Germany)

^d UNIVERSITY OF PISA   (Italy)

^e TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0030834288     PISSN: 05700833     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.199712841     Document Type: Article

References (34)

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11. -1 was suggested.
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14. 3 (R. G. Aickin, N. S. Bayliss, A. L. G. Rees, Proc. Roy. Soc. London 1938, A169, 234-245; e) in solution the complex exhibits a large solvatochromic shift: N. S. Bayliss, J. Chem. Phys. 1950, 18, 292-296; f) Nature 1949, 163, 764-765.
15. 3 (R. G. Aickin, N. S. Bayliss, A. L. G. Rees, Proc. Roy. Soc. London 1938, A169, 234-245; e) in solution the complex exhibits a large solvatochromic shift: N. S. Bayliss, J. Chem. Phys. 1950, 18, 292-296; f) Nature 1949, 163, 764-765.
16. 3 (R. G. Aickin, N. S. Bayliss, A. L. G. Rees, Proc. Roy. Soc. London 1938, A169, 234-245; e) in solution the complex exhibits a large solvatochromic shift: N. S. Bayliss, J. Chem. Phys. 1950, 18, 292-296; f) Nature 1949, 163, 764-765.
17. 3 (R. G. Aickin, N. S. Bayliss, A. L. G. Rees, Proc. Roy. Soc. London 1938, A169, 234-245; e) in solution the complex exhibits a large solvatochromic shift: N. S. Bayliss, J. Chem. Phys. 1950, 18, 292-296; f) Nature 1949, 163, 764-765.
18. 3 (R. G. Aickin, N. S. Bayliss, A. L. G. Rees, Proc. Roy. Soc. London 1938, A169, 234-245; e) in solution the complex exhibits a large solvatochromic shift: N. S. Bayliss, J. Chem. Phys. 1950, 18, 292-296; f) Nature 1949, 163, 764-765.
19. 3 (R. G. Aickin, N. S. Bayliss, A. L. G. Rees, Proc. Roy. Soc. London 1938, A169, 234-245; e) in solution the complex exhibits a large solvatochromic shift: N. S. Bayliss, J. Chem. Phys. 1950, 18, 292-296; f) Nature 1949, 163, 764-765.
20. 3 (R. G. Aickin, N. S. Bayliss, A. L. G. Rees, Proc. Roy. Soc. London 1938, A169, 234-245; e) in solution the complex exhibits a large solvatochromic shift: N. S. Bayliss, J. Chem. Phys. 1950, 18, 292-296; f) Nature 1949, 163, 764-765.
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23. B. Brehm, Institut für Physikalische Chemie, Universität Erlangen-Nürnberg, unpublished results.
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25. For a review see R. Herges, Angew. Chem. 1995, 107, 57-59; Angew. Chem. Int. Ed. Engl. 1995, 34, 51-53.
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30. ∞h symmetry for bromine dimers. The structures were optimized within their point group and characterized by harmonic frequency calculations at the DFT level. Stationary points of higher order were further investigated by following the imaginary frequency modes with intrinsic reaction coordinate calculations (IRC): a) D. G. Truhlar, A. Kuppermann, J. Am. Chem. Soc. 1971, 93, 1840-1851; b) K. Fukui, Acc. Chem. Res. 1981, 14, 363-368; c) Pure Appl. Chem. 1982, 54, 1825-1836. Structure 3 was found with this procedure. All other structures were converted into known stationary points of lower order.
31. ∞h symmetry for bromine dimers. The structures were optimized within their point group and characterized by harmonic frequency calculations at the DFT level. Stationary points of higher order were further investigated by following the imaginary frequency modes with intrinsic reaction coordinate calculations (IRC): a) D. G. Truhlar, A. Kuppermann, J. Am. Chem. Soc. 1971, 93, 1840-1851; b) K. Fukui, Acc. Chem. Res. 1981, 14, 363-368; c) Pure Appl. Chem. 1982, 54, 1825-1836. Structure 3 was found with this procedure. All other structures were converted into known stationary points of lower order.
32. ∞h symmetry for bromine dimers. The structures were optimized within their point group and characterized by harmonic frequency calculations at the DFT level. Stationary points of higher order were further investigated by following the imaginary frequency modes with intrinsic reaction coordinate calculations (IRC): a) D. G. Truhlar, A. Kuppermann, J. Am. Chem. Soc. 1971, 93, 1840-1851; b) K. Fukui, Acc. Chem. Res. 1981, 14, 363-368; c) Pure Appl. Chem. 1982, 54, 1825-1836. Structure 3 was found with this procedure. All other structures were converted into known stationary points of lower order.
33. J. J. Stewart, J. Comput. Chem. 1989, 10, 209-221.
34. R. Ambrosetti, R. Bianchini, S. Fisichella, M. Fichera, M. Zandomeneghi, Chem. Eur. J. 1996, 2, 149-156.