Determination of Absolute Configuration Using Optical Rotation Calculated Using Density Functional Theory

Organic Letters

Volumn 4, Issue 26, 2002, Pages 4595-4598

  Stephens, P J ^a   Devlin, F J ^a   Cheeseman, J R ^b   Frisch, M J ^b   Rosini, C ^c  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

^b GAUSSIAN INC   (United States)

^c UNIVERSITY OF BASILICATA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0037851102     PISSN: 15237060     EISSN: None     Source Type: Journal    
DOI: 10.1021/ol0201714     Document Type: Article

References (21)

1. Eliel, E. L.; Wilen, S. H. Stereochemistry of Organic Compounds; Wiley: New York, 1994; Chapter 13.
2. (a) Cheeseman, J. R.; Frisch, M. J.; Devlin, F. J.; Stephens, P. J. J. Phys. Chem. A 2000, 104, 1039.
3. (b) Stephens, P. J.; Devlin, F. J.; Cheeseman, J. R.; Frisch, M. J.; Mennucci, B.; Tomasi, J. Tetrahedron: Asymmetry 2000, 11, 2443.
4. (c) Stephens, P. J.; Devlin, F. J.; Cheeseman, J. R.; Frisch, M. J. J. Phys. Chem. A 2001, 105, 5356.
5. (d) Stephens, P. J.; Devlin, F. J.; Cheeseman, J. R.; Frisch, M. J. Chirality 2002, 14, 288.
6. (e) Mennucci, B.; Cammi, R.; Tomasi, J.; Cheeseman, J. R.; Frisch, M. J.; Devlin, F. J.; Gabriel, S.; Stephens, P. J. J. Phys. Chem. A 2002, 106, 6102.
7. (a) Rosenfeld, L. Z. Phys. 1928, 52, 161.
8. (b) Condon, E. U. Rev. Mod. Phys. 1937, 9, 432.
9. (c) Eyring, H.; Walter, J.; Kimball, G. E. Quantum Chemistry; Wiley: New York, 1944; Chapter 17, p 342.
10. Amos, R. D. Chem. Phys. Lett. 1982, 87, 23.
11. Helgaker, T.; Ruud, K.; Bak, K. L.; Jørgensen, P.; Olsen, J. Faraday Discuss. 1994, 99, 165.
12. See ref 2 for references.
13. (a) Kondru, R. K.; Wipf, P.; Beratan, D. N. J. Phys. Chem. A 1999, 103, 6603.
14. (b) Kondru, R. K.; Chen, C. H.; Curran, D. P.; Beratan, D. N.; Wipf, P. Tetrahedron: Asymmetry 1999, 10, 4143.
15. (c) Ribe, S.; Kondru, R. K.; Beratan, D. N.; Wipf, P. J. Am. Chem. Soc. 2000, 122, 4608.
16. (d) Specht, K. M.; Nam, J.; Ho, D. M.; Berova, N.; Kondru, R. K.; Beratan, D. N.; Wipf, P.; Pascal, R. A.; Kahne, D. J. Am. Chem. Soc. 2001, 123, 8961.
17. Frisch, M. J. et al. Gaussian 01, Development Version; Gaussian, Inc.: Pittsburg, PA.
18. Oxelbark, J.; Thunberg, L.; Andersson, A.; Allenmark, S. Acta Chem. Scand. 1999, 53, 710.
19. Ruud, K.; Taylor, P. R.; Astrand, P. O. Chem. Phys. Lett. 2001, 337, 217.
20. Sakuraba, H.; Natori, K.; Tanaka, Y. J. Org. Chem. 1991, 56, 4124.
21. Stephens, P. J.; Aamouche, A.; Devlin, F. J. Unpublished results.