Density functional theory study of vibrational spectra, 6: Assignment of fundamental vibrational frequencies of benzene isomers: Dewar benzene, benzvalene, trimethylenecyclopropane, prismane, and 3,4-dimethylenecyclobutene

Spectrochimica Acta - Part A Molecular Spectroscopy

Volumn 53, Issue 2, 1997, Pages 259-269

  Zhou, Xuefeng ^a   Liu, Ruifeng ^a  

^a EAST TENNESSEE STATE UNIVERSITY   (United States)

Author keywords

3,4 Dimethylenecyclobutene; Benzvalene; Density functional theory; Dewar Benzene; Prismane; Trimethylenecyclopropane; Vibrational spectra

Indexed keywords

EID: 0040097938     PISSN: 05848539     EISSN: None     Source Type: Journal    
DOI: 10.1016/s1386-1425(96)01724-6     Document Type: Article

References (30)

1. G. Fogarasi and P. Pulay, Ann. Rev. Phys. Chem. 35 (1982) 191.
2. G. Fogarasi and P. Pulay, in: J.R. Durig (Ed.), Vibrational Spectra and Structure, Vol. 14, Elsevier, Amsterdam, 1985, p. 125.
3. B.A. Hess, Jr., L.J. Schaad, P. Carsky and R. Zahradnik, Chem. Rev. 86 (1986) 706.
4. P. Pulay, G. Fogarasi, G. Pongor, J.E. Boggs and A. Vargha, J. Am. Chem. Soc. 105 (1983) 7037.
5. W. Kohn and L.J. Sham, Phys. Rev. A 140 (1965) 1133.
6. D.A. Dixon, J. Andzelm, G. Fitzgerald and E. Wimmer, J. Phys. Chem. 95 (1991) 9197; D.A. Dixon and K.O. Christe, J. Phys. Chem. 96 (1992) 1018; R.D. Amos, C.W. Murray and N.C. Handy, Chem. Phys. Lett. 202 (1993) 489.
7. D.A. Dixon, J. Andzelm, G. Fitzgerald and E. Wimmer, J. Phys. Chem. 95 (1991) 9197; D.A. Dixon and K.O. Christe, J. Phys. Chem. 96 (1992) 1018; R.D. Amos, C.W. Murray and N.C. Handy, Chem. Phys. Lett. 202 (1993) 489.
8. D.A. Dixon, J. Andzelm, G. Fitzgerald and E. Wimmer, J. Phys. Chem. 95 (1991) 9197; D.A. Dixon and K.O. Christe, J. Phys. Chem. 96 (1992) 1018; R.D. Amos, C.W. Murray and N.C. Handy, Chem. Phys. Lett. 202 (1993) 489.
9. W.J. Hehre, R.D. Ditchfield and J.A. Pople, J. Chem. Phys. 56 (1972) 2257.
10. A.D. Becke, Phys. Rev. A 38 (1988) 3098.
11. C. Lee, W. Yang and R.G. Parr, Phys. Rev. B 37 (1988) 785.
12. B. Miehlich, A. Savin, H. Stoll and H. Preuss, Chem. Phys. Lett. 157 (1988) 200.
13. X. Zhou, C.J.M. Wheelss and R. Liu, Vib. Spectrosc., 12 (1996) 53.
14. C.J.M. Wheeless, X. Zhou and R. Liu, J. Phys. Chem. 99 (1995) 12488.
15. X. Zhou, S.J. Mole, and R. Liu, Vib. Spectrosc., 12 (1996) 73.
16. D.W.T. Griffith and J.E. Kent, Chem. Phys. Lett. 25 (1974) 290.
17. D.W.T. Griffith, J.E. Kent and M.F. O'Dwyer, Aust. J. Chem. 28 (1975) 1397.
18. K.H. Rhee and F.A. Miller, Spectrochim. Acta Part A 27 (1971) 1.
19. J.C. Burr, E.A. Dorko and J.A. Merritt, J. Chem. Phys. 45 (1966) 3877.
20. E.A. Dorko, J.L. Hencher and S.H. Bauer, Tetrahedron 24 (1968) 2425.
21. L.T. Scott and M. Jones Jr., Chem. Rev. 72 (1972) 181.
22. H.F. Shurrell, D.W.T. Griffith and J.E. Kent, J. Raman Spectrosc. 2 (1974) 147.
23. J. Florian and B. G. Johnson, J. Phys. Chem. 98 (1994) 3681.
24. 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 and J.A. Pople, GAUSSIAN 94, Revision B.1, Gaussian, Inc., Pittsburgh PA, 1995.
25. E.A. McNeill and F.R. Scholer, J. Mol. Struct. 31 (1976) 65.
26. A. Skancke, Acta Chem. Scand. 22 (1968) 3239.
27. R.D. Suenram and M. D. Harmony, J. Am. Chem. Soc. 95 (1973) 4506.
28. W.J. Hehre, L. Radom, P.v.R. Schleyer and J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.
29. R. Liu, X. Zhou and P. Pulay, J. Phys. Chem. 96 (1992) 3669.
30. J.A. Pople, A.P. Scott, M.W. Wong and L. Radom, Israel J. Chem. 33 (1993) 345.