Vibrational analysis of Uhle's ketone and its oxidized tautomeric derivatives

Vibrational Spectroscopy

Volumn 22, Issue 1-2, 2000, Pages 143-155

  Egyed, Orsolya ^a   Keresztury, Gábor ^a  

^a CHEMICAL RESEARCH CENTER   (Hungary)

Author keywords

DFT calculations; Fused ring conjugated carbonyl compounds; Infrared spectroscopy; Normal mode analysis; SQM force field

Indexed keywords

EID: 0000454746     PISSN: 09242031     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0924-2031(99)00064-8     Document Type: Article

References (13)

1. I. Ninomiya, T. Kiguchi, in: A. Brossi (Ed.), The Alkaloids, Vol. 38, Chap. 1, Academic Press, San Diego, 1990, p. 1.
2. R.E. Bowman, D.D. Evans, J. Guyett, H. Nagy, J. Weale, D.J. Weyell, A.C. White, J.C.S. Perkin I (1972) 1926-1932.
3. I. Moldvai, E. Temesvári-Major, E. Gács-Baitz, O. Egyed, Á. Gömöri, L. Nyulászi, Cs. Szántay, Heterocycles (accepted, 1999).
4. J. Varga, J. Lejtovicz, PCCAP Curve Analysis Program, CRIC, Budapest, 1992.
5. P. Pulay, in: H.F. Schaefer III (Ed.), Applications of Electronic Structure Theory, Modern Theoretical Chemistry, Vol. 4, Plenum, New York, 1977, p. 153.
6. G. Fogarasi, P. Pulay, in: J.R. Durig (Ed.), Vibrational Spectra and Structure, Vol. 14, Chap. 3, Elsevier, Amsterdam, 1985, pp. 125-219.
7. G. Fogarasi, X. Zhou, P.W. Taylor, P. Pulay, J. Am. Chem. Soc. 114 (1992) 8191.
8. G. Rauhut, P. Pulay, J. Phys. Chem. 99 (1995) 3093.
9. M.J. Frisch, G.W. Trucks H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.W. Wong, J.B. Foresman, M.A. Robb, M. Head-Gordon, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.J. Fox, D.J. DeFrees, J. Baker, J.J.P. Stewart, J.A. Pople, Gaussian 92/DFT, Revision F.2, Gaussian, Pittsburgh, PA, 1993.
10. 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. Cioslowski, 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, J.A. Pople, Gaussian 94, Revision E.3, Gaussian, Pittsburgh, PA, 1995.
11. T. Sundius, J. Mol. Struct. 218 (1990) 321.
12. P. Pulay, F. Török, Acta Chim. Hung. 44 (1965) 287.
13. G. Keresztury, G. Jalsovszky, J. Mol. Struct. 10 (1971) 304.