Vibrational spectra and conformations of 1,4-cyclohexadiene and its oxygen analogues: Ab initio and density functional calculations

Journal of Molecular Structure

Volumn 470, Issue 3, 1998, Pages 265-275

  Moon, Seongho ^a   Kwon, Younghi ^a   Choo, Jaebum ^b  

^a Hanyang University   (South Korea)

^b Hanyang University   (South Korea)

Author keywords

1,4 Cyclohexadiene; 1,4 Dioxin; 4H Pyran; DFF method; Ring puckering potential energy function

Indexed keywords

1,4 BENZOQUINONE; DIOXIN; PYRAN;

ARTICLE; CHEMICAL STRUCTURE; ENERGY; GEOMETRY; MOLECULAR DYNAMICS; RAMAN SPECTROMETRY; VIBRATION;

EID: 0032573234     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(98)00391-3     Document Type: Article

References (24)

1. Laane J. Annu. Rev. Phys. Chem. 45:1994;179.
2. Stidham H.D. Spectrochim. Acta. 21:1965;23.
3. Choo J., Lee K.H., Laane J. J. Mol. Struct. 376:1996;255.
4. Lord R.C., Rounds T.C. J. Chem. Phys. 58:1973;4344.
5. Laane J., Lord R.C. J. Mol. Spectrosc. 39:1971;440.
6. Choo J., Laane J., Majors R., Villarreal J.R. J. Am. Chem. Soc. 115:1993;8396.
7. Lee C., Yang W., Parr R.G. Phys. Rev. B37:1988;785.
8. Becke A.D. J. Chem. Phys. 98:1993;5648.
9. M.J. Frisch, A. Frisch, J.M. Foresman, Gaussian 94 User's Reference, Gaussian Inc., Pittsburgh, PA, 1995.
10. B.B. Laird, R.B. Ross, T. Ziegler, Chemical Applications of Density Functional Theory, ACS Symposium Series, Washington DC, 1996, pp. 1-141.
11. Pulay P. J. Mol. Struct. 347:1995;293.
12. Stephens P.J., Devlin F.J., Chablowski C.F., Frisch M.J. J. Phys. Chem. 98:1994;11623.
13. Boesch S.E., Wheeler R.A. J. Phys. Chem. 99:1995;8125.
14. Walden S.E., Wheeler R.A. J. Phys. Chem. 100:1996;1530.
15. Qin Y., Wheeler R.A. J. Phys. Chem. 100:1996;10554.
16. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowsski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez and J.A. Pople, Gaussian 94, (Revision D.2), Gaussian Inc., Pittsburgh, PA, 1995.
17. Martin J.M.L., El-Yazal J., Francois J. Mol. Phys. 86:1995;1437.
18. El-Azhary A.A., Suter H.U. J. Phys. Chem. 100:1996;15056.
19. Zuilhof H., Dinnocenzo J.P., Reddy A.C., Shaik S. J. Phys. Chem. 100:1996;15774.
20. Scott A.P., Radom L. J. Phys. Chem. 100:1996;16502.
21. Rauhut G., Pulay P. J. Phys. Chem. 99:1995;3093.
22. El-Azhary A.A. Acta Chim. Scand. 49:1995;11.
23. El-Azhary A.A. J. Chem. Res. 174:1995;1149.
24. El-Azhary A.A., Suter H.U. J. Phys. Chem. 99:1995;12751.