An investigation of structural stability and analysis of vibrational spectra of formyl ketene based on ab initio calculations

Journal of Molecular Structure: THEOCHEM

Volumn 505, Issue 1-3, 2000, Pages 19-30

  Badawi, H M ^a   Forner W ^a   Al Saadi, A ^a  

^a KING FAHD UNIVERSITY OF PETROLEUM AND MINERALS   (Saudi Arabia)

Author keywords

Formyl ketene; Rotational barriers; Vibrational spectra and assignments

Indexed keywords

KETENE DERIVATIVE;

ANALYTIC METHOD; ARTICLE; CHEMICAL REACTION; CONFORMATIONAL TRANSITION; DRUG STABILITY; DRUG STRUCTURE; MOLECULAR INTERACTION; STRUCTURE ANALYSIS; THERMODYNAMICS; VIBRATION;

EID: 0003100417     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(99)00331-0     Document Type: Article

References (25)

1. Carreira L. J. Phys. Chem. 80:1976;1149.
2. Blom C.E., Grassi G., Bauder A. J. Am. Chem. Soc. 106:1984;7427.
3. Durig J.R., Qui J., Dehoff B., Little T.S. Spectrochim. Acta, Part A. 42:1986;89.
4. Badawi H.M. J. Mol. Struct. (Theochem). 303:1994;275.
5. Badawi H.M. J. Mol. Struct. (Theochem). 343:1995;117.
6. Badawi H.M. J. Mol. Struct. (Theochem). 276:1992;251.
7. Badawi H.M., Al-Rayyes A. J. Mol. Struct. (Theochem). 428:1998;247.
8. Forner W., Badawi H.M. Asian J. Spectroscop. 2:1998;72.
9. Badawi H.M. J. Mol. Struct. (Theochem). 336:1995;21.
10. Badawi H.M., Al-Rayyes A.A. J. Mol. Struct. (Theochem). 397:1997;51.
11. Badawi H.M., Forner W. Asian J. Spectrosc. 2:1998;113.
12. Forner W., Badawi H.M. J. Mol. Struct. (Theochem). 454:1998;41.
13. Badawi H.M., Forner W., Al-Rayyes A.A. J. Mol. Model. 4:1998;158.
14. Badawi H.M., Forner W. J. Raman Spectrosc. 29:1998;1009.
15. 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. Nanyakkara, 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.T. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, GAUSSIAN 94, Gaussian, Inc., Pittsburg PA, 1995.
16. Wilson E.B., Decius J.C., Cross P.C. Molecular Vibrations. 1955;McGraw-Hill, New York.
17. Durig J.R., Guirgis G.A., Krutules K.A., Phan H., Stidham H.D. J. Raman Spectrosc. 25:1994;221.
18. Chantry G.W. Anderson A. The Raman Effect. 1:1971;Marcel Dekker, New York. chap 2.
19. Badawi H.M., Al-Rayyes A., Tsonis C.P. J. Mol. Struct. (Theochem). 394:1997;49.
20. Seikaly H.R., Tidwell T.T. Tetrahedron. 42:1986;2587.
21. Valenti E., Pericas M.A., Moyano A. J. Org. Chem. 55:1990;3582.
22. Durig J.R., Guirgis G.A., Phan H.V. J. Raman Spectrosc. 21:1990;359.
23. Sullivan J.F., Nandy S.K., Lee M.J., Durig J.R. J. Raman Spectrosc. 23:1992;51.
24. Handy N.C. Roos B.O. Lecture Notes in Quantum Chemistry II. 1994;91-124 Springer, Berlin.
25. Johnson B., Gill P.M.W., Pople J.A. J. Chem. Phys. 98:1993;5612.