Ab initio and density functional theory study on the geometries, energies, and vibrational spectra of the conformations of 3-methyl-3-penten- 2-one

Journal of Molecular Structure: THEOCHEM

Volumn 467, Issue 1, 1999, Pages 85-93

  Xu, Shucheng ^a   Wang, Chengdong ^a   Sha, Guohe ^a   Xie, Jinchun ^a   Yang, Zhong Zhi ^b  

^a DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

^b LIAONING NORMAL UNIVERSITY   (China)

Author keywords

3 methyl 3 penten 2 one; Ab initio; Conformation; Density functional theory; Vibrational spectra

Indexed keywords

3 METHYL 3 PENTEN 2 ONE; KETONE; UNCLASSIFIED DRUG;

ARTICLE; ENERGY; GEOMETRY; PHOTOCHEMISTRY; THEORY; THERMODYNAMICS; VIBRATION;

EID: 0033165890     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00482-5     Document Type: Article

References (17)

1. Richard R., Sauvage P. J. Org. Chem. 51:1986;62.
2. Duhaime R.M., Weedon A.C. J. Am. Chem. Soc. 109:1987;2479.
3. Bienrenue A. J. Am. Chem. Soc. 95:1973;7345.
4. Weedon A.C., Wong D.F. J. Photochem. 38:1987;289.
5. Montaudo G., Librando V. J. Am. Chem. Soc. 95:1973;6365.
6. Xu S.C., Wang Z.Z., Zhao B., Fan Y.G. Progress Nature Sci. 7:1997;287.
7. J.B. Foresman, Æ. Frisch, Exploring Chemistry with Electronic Structure Methods, 2nd edn., Gaussian Inc., Pittsburgh, PA, 1996.
8. W.J. Hehre, L. Radom, P.v.R. Schleger, J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.
9. Xu S.C., Wang C., Sha G., Xie J., Yang Z.Z. J. Mol. Struct. (Theochem). 459:1999;163.
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, 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, GAUSSIAN94 Revision, Gaussian Inc., Pittsburgh, PA, 1995.
11. Johnson B.G., Gill P.M.W., Pople J.A. J. Chem. Phys. 98:1993;5612.
12. E.B. Wilson, J.C. Decius, P.C. Cross, Molecular Vibrations, McGraw-Hill, New York, 1955.
13. Mirkin N.G., Krimm S. J. Phys. Chem. 97:1993;13887.
14. Pople J.A., Scott A.P., Wong M.W., Radom L. Israel. J. Chem. 33:1993;345.
15. Scott A.P., Radom L. J. Phys. Chem. 100:1996;16502.
16. Wiberg K.B., Rosenberg R.E. J. Phys. Chem. 96:1992;8282.
17. Durig J.R., Wang A., Little T.S. J. Mol. Struct. (Theochem). 269:1992;285.