Anti, ortho, and gauche conformers of perfluoro-n-butane: Matrix-isolation IR spectra and calculations

Journal of Physical Chemistry

Volumn 100, Issue 9, 1996, Pages 3418-3429

  Albinsson, Bo ^a   Michl, Josef ^a  

^a UNIVERSITY OF COLORADO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33748505013     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp953055+     Document Type: Article

References (47)

1. Eliel, E. L.; Wilen, S. H.; Mander, L. N. Stereochemistry of Organic Compounds; Wiley: Chichester, U.K. 1994.
2. For example: Morokuma, K. J. Chem. Phys. 1971, 54, 962.
3. Welsh, W. J.; Johnson, W. D. Macromolecules 1990, 23, 1882.
4. Beckhaus, H.-D.; Rüchardt, C.; Anderson, J. E. Tetrahedron 1982, 38, 2299.
5. For a review, see: Anderson, J. E. In The Chemistry of Alkanes and Cycloalkanes; Patai, S., Rappoport, Z., Eds.; Wiley: London, UK, 1992; p 95.
6. Teramae, H.; Michl, J. Mol. Cryst. Liq. Cryst. 1994, 250, 149.
7. Albinsson, B.; Teramae, H.; Downing, J. W.; Michl, J. Chem. Eur. J., in press.
8. Smith, G. D.; Jaffe, R. L.; Yoon, D. Y. Macromolecules 1994, 27, 3166.
9. Teramae, H., private communication (band structure calculation at the HF/3-21G level, rigid rotor approximation starting with an optimized anti conformation, minima at 51°, 90°, and 160°).
10. n: Otto, P.; Ladik, J.; Förner, W. Chem. Phys. 1985, 95, 365.
11. 12: Plitt, H. S.; Michl, J. Chem. Phys. Lett. 1992, 198, 400.
12. Plitt, H. S.; Downing, J. W.; Raymond, M. K.; Balaji, V.; Michl, J. J. Chem. Soc., Faraday Trans. 1994, 90, 1653.
13. 10 type at the HF/6-31G* level of calculation: Teramae, H.; Neumann, F.; Downing, J. W.; Michl, J., unpublished results.
14. Boyd, R. H.; Phillips, P. J. The Science of Polymer Molecules; Cambridge University Press: Cambridge, UK, 1993.
15. Bartell, L. S.; Boates, T. L. J. Mol. Struct. 1976, 32, 379.
16. Anderson, J. E.; Kirsch, P. A.; Lomas, J. S. J. Chem. Soc., Chem. Commun. 1988, 1065.
17. Huber-Wälchli, P. Ber. Bunsen-Ges. Phys. Chem. 1978, 82, 10.
18. Squillacote, M. E.; Sheridan, R. S.; Chapman, O. L.; Anet, F. A. L. J. Am. Chem. Soc. 1979, 101, 3657.
19. See also: Arnold, B. R.; Balaji, V.; Downing, J. W.; Radziszewski, J. G.; Fisher, J. J.; Michl, J. J. Am. Chem. Soc. 1991, 113, 2910 and references therein.
20. Rasanen, M.; Bondybey, V. E. Chem. Phys. Lett. 1984, 111, 515.
21. Albinsson, B.; Teramae, H.; Plitt, H. S.; Goss, L. M.; Schmidbaur, H.; Michl, J. Submitted for publication.
22. Albinsson, B.; Michl, J. J. Am. Chem. Soc. 1995, 117, 6378.
23. Gaussian 92, Revision C: Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; DeFrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian, Inc.: Pittsburgh, PA, 1992.
24. Gordon, M. S.; Binkley, J. S.; Pople, J. A.; Pietro, W. J.; Hehre, W. J. J. Am. Chem. Soc. 1982, 104, 2797.
25. Binkley, J. S.; Pople, J. A.; Hehre, W. J. J. Am. Chem. Soc. 1980, 102, 939.
26. Pietro, W. J.; Franel, H. H.; Hehre, W. J.; DeFrees, D. J.; Pople, J. A.; Binkley, J. S. J. Am. Chem. Soc. 1982, 104, 5039.
27. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213.
28. Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1971, 54, 724.
29. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
30. Gordon, M. S. Chem. Phys. Lett. 1980, 76, 163.
31. INTDER95 is a general program developed by Wesley D. Allen and co-workers to perform various kinds of vibrational analysis and higher order nonlinear transformations among force field representations.
32. Wilson, E. B., Jr.; Decius, J. C.; Cross, P. C. Molecular Vibrations; Dover: New York, 1980.
33. Allen, W. D.; Császár, A. G.; Horner, D. A. J. Am. Chem. Soc. 1992, 114, 6834.
34. This set of internal symmetry coordinates are adopted from an analysis of the IR spectrum of n-butane: Durig, J. R.; Wang, A.; Beshir, W.; Little, T. S. J. Raman Spectrosc. 1991, 22, 683.
35. Campos-Vallette, M.; Rey-Lafon, M. J. Mol. Struct. 1983, 101, 23.
36. Dixon, D. A. J. Phys. Chem. 1992, 96, 3698.
37. Szasz, G. J. J. Chem. Phys. 1950, 18, 1417.
38. Bates, T. W.; Stockmayer, W. H. Macromolecules 1968, 1, 12.
39. Bates, T. W.; Stockmayer, W. H. Macromolecules 1968, 1, 17.
40. Snyder, R. G. J. Chem. Phys. 1982, 76, 3921.
41. Hsu, S. L.; Reynolds, N.; Bohan, S. P.; Strauss, H. L.; Snyder, R. G. Macromolecules 1990, 23, 4565.
42. Liang, C. Y.; Krimm, S. J. Chem. Phys. 1956, 25, 563.
43. Pace, E. L.; Plaush, A. C.; Samuelson, H. V. Spectrochim. Acta 1966, 22, 993.
44. Hannon, M. J.; Boerio, F. J.; Koenig, J. L. J. Chem. Phys. 1969, 50, 2829.
45. Hannon, M. J.; Boerio, F. J.; Koenig, J. L. J. Chem. Phys. 1969, 50, 2829.
46. Büger, H.; Pawelke, G. Spectrochim. Acta 1979, 35A, 525.
47. Campos-Vallette, M.; Rey-Lafon, M. J. Mol. Struct. 1984, 118, 245.