Vibrational frequencies and conformational stability of 1,4-cyclohexanedione in the gas phase as studied by infrared and Raman spectroscopy and ab initio calculations

Journal of Physical Chemistry A

Volumn 101, Issue 47, 1997, Pages 8783-8787

  Egawa, Toru ^a,b   Del Rosario, Arnold ^a   Morris, Kevin ^a   Laane, Jaan ^a  

^a TEXAS A AND M UNIVERSITY   (United States)

^b HOKKAIDO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; CONFORMATIONS; ENTHALPY; INFRARED SPECTROSCOPY; MOLECULAR VIBRATIONS; RAMAN SPECTROSCOPY; THERMAL EFFECTS;

CYCLOHEXANEDIONE;

KETONES;

EID: 0031273974     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp971339j     Document Type: Article

References (19)

1. Mossel, A.; Romers, C.; Havinga, E. Tetrahedron Lett. 1963, 1247.
2. Mossel, A.; Romers, C. Acta Crystallogr. 1964, 17, 1217.
3. Groth, P.; Hassel, O. Proc. Chem. Soc. 1963, 218.
4. Groth, P.; Hassel, O. Acta Chem. Scand. 1964, 18, 923.
5. Alvik, T.; Borgen, G.; Dale, J. Acta Chem. Scand. 1972, 26, 1805.
6. Allinger, N. L.; Collette, T. W.; Carreira, L. A.; Davis, H. D.; Balaji, V.; Jordan, K. Spectrosc. Int. J. 1983, 2, 366.
7. Rogers, M. T.; Canon, J. M. J. Phys. Chem. 1961, 65, 1417.
8. Allinger, N. L.; Freiberg, L. A. J. Am. Chem. Soc. 1961, 83, 5028.
9. Dowd, P.; Dyke, T.; Klemperer, W. J. Am. Chem. Soc. 1970, 92, 6327.
10. Allinger, N. L.; Tribble, M. T.; Miller, M. A. Tetrahedron 1972, 28, 1173.
11. Cowan, D. O.; Gleiter, R.; Hashmall, J. A.; Heilbronner, E.; Hourung, V. Angew. Chem., Int. Ed. Engl. 1971, 10, 401.
12. Dougherty, D.; Brint, P.; McGlynn, S. P. J. Am. Chem. Soc. 1978, 100, 5597.
13. Haller, K.; Chiang, W.-Y.; del Rosario, A.; Laane, J. J. Mol. Struct. 1996, 379, 19.
14. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
15. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213.
16. GAUSSIAN 92/DFT, Revision G.4. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Wong, M. W.; Foresman, J. B.; Robb, M. A.; Head-Gordon, M.; 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, 1993.
17. Report on Notation for the Spectra of Polyatomic Molecules. J. Chem. Phys. 1955, 23, 1997.
18. Auge, O. J. Chim. Phys. 1974, 71, 549.
19. Morris, K.; Laane, J. J. Mol. Struct. 1997, in press.