Measurement and calculation of absolute rotational strengths for camphor, α-pinene, and borneol

Journal of Physical Chemistry A

Volumn 102, Issue 1, 1998, Pages 102-110

  Bouř, Petr ^a,b   McCann, Jennifer ^a   Wieser, Hal ^a  

^a UNIVERSITY OF CALGARY   (Canada)

^b INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; COMPUTER SIMULATION; CONFORMATIONS; MAGNETIC FIELD EFFECTS; MOLECULAR VIBRATIONS; PERTURBATION TECHNIQUES;

BORNEOL; CAMPHOR; DENSITY FUNCTIONAL THEORY; DIPOLE STRENGTH; HARTREE FOCK METHOD; MAGNETIC FIELD PERTURBATION (MFP); PINENE; ROTATIONAL STRENGTH; VIBRONIC COUPLING THEORY (VCT);

ORGANIC COMPOUNDS;

EID: 0031674590     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp971665z     Document Type: Article

References (27)

1. Tam, C. N.; Bouř, P.; Keiderling, T. A. J. Am. Chem. Soc. 1996, 118, 10285.
2. Bouř, P.; Tam, C. N.; Shaharuzzaman, M.; Chickos, J. S.; Keiderling, T. A. J. Phys. Chem. 1996, 100, 15041.
3. Bouř, P.; Keiderling, T. A. J. Am. Chem. Soc. 1993, 115, 9602.
4. Maharaj, V.; Tsankov, D.; van de Sande, H. J.; Wieser, H. J. Mol. Struct. 1995, 349, 25.
5. Devlin, F. J.; Stephens, P. J. J. Am. Chem. Soc. 1994, 116, 5003.
6. Devlin, F. J.; Stephens, P. J.; Cheeseman, J. R.; Frisch, M. J. J. Am. Chem. Soc. 1996, 118, 6327.
7. Yang, D.; Rauk, A. J. Chem Phys. 1992, 97, 6517.
8. Stephens, P. J. J. Phys. Chem. 1985, 89, 748.
9. Stephens, P. J. J. Phys. Chem. 1987, 91, 1712.
10. Amos, R. D. CADPAC 5.0; SERC Laboratory: Daresbury, U.K., 1990.
11. Bouř, P. Chem. Phys. Lett. 1997, 265, 65.
12. Freedman, T. B.; Spencer, K. M.; Ragunathan, N.; Nafie, L. A.; Moore, J. A.; Swab, H. M. Can. J. Chem. 1991, 69, 1619.
13. Bouř, P.; Baumruk, V.; Hanzliková, J.; Collect. Czech. Chem. Commun. in press.
14. Tsankov, D.; Eggimann, T.; Wieser, H. Appl. Spectrosc. 1995, 49, 132.
15. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
16. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
17. Frisch, M. J.; et al. GAUSSIAN 94; Gaussian Inc.: Pittsburgh, PA, 1994.
18. De Proft, F.; Geerlings, P. J. Chem. Phys. 1997, 106, 3270.
19. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
20. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
21. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
22. Labcalc, Galactic Industries Corp., 1992.
23. Bouř, P.; Sopková, J.; Bednárová, L.; Malon, P.; Keiderling, T. A. J. Comput. Chem. 1997, 18, 646.
24. Pulay, P. J. Phys. Chem. 1995, 99, 3093.
25. Bouř, P; J. Phys. Chem. 1994, 98, 8862.
26. Barron, L. D. Molecular Light Scattering and Optical Activity; Cambridge University Press: Cambridge, 1982.
27. Devlin, F. J.; Stephens, P. J.; Cheeseman, J. R.; Frisch, M. J. J. Am. Chem. Soc. 1996, 118, 6327.