A CASSCF study of photochemical cyclization of the first excited à 2B1 state of the allyl radical

Journal of Molecular Structure: THEOCHEM

Volumn 365, Issue 2-3, 1996, Pages 143-149

  Yamaguchi, Makoto ^a  

^a INSTITUTE OF RESEARCH AND INNOVATION   (Japan)

Author keywords

Allyl; CASSCF; Cyclopropyl; Electrocyclization; Excited state; Geometry optimization; Vibrational analysis

Indexed keywords

EID: 2742599720     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/0166-1280(96)04495-8     Document Type: Article

References (16)

1. H.C. Longuet-Higgins and E.W. Abrabamson, J. Am. Chem. Soc., 87 (1965) 2045.
2. L. Farnell and W.G. Richards, J. Chem. Soc. Chem. Commun., (1973) 334.
3. P. Merlet, S.D. Peyerimhoff, T.J. Buenker and S. Shin, J. Am. Chem. Soc., 96 (1974) 959.
4. S. Olivella, A. Sole and J.M. Bofill, J. Am. Chem. Soc., 112 (1990) 2160.
5. K. Holtzhauer, C. Cometta-Morini and J.F.M. Oth, J. Phys. Org. Chem., 3 (1990) 219.
6. C.L. Currie and D.A. Ramsay, J. Chem. Phys., 45 (1966) 488.
7. H.C. Longuet-Higgins and J.A. Pople, Proc. Phys. Soc. A (London), 68 (1955) 591.
8. M. Dupuis, J.D. Watts, H.O. Villar and G.J.B. Hurst, HONDO: Version 7.0 (1987) QCPE 544; K. Nishida, Version 7.01 for Sun Workstations, Japan Chemistry Program Exchange No. p048.
9. M. Dupuis, J.D. Watts, H.O. Villar and G.J.B. Hurst, HONDO: Version 7.0 (1987) QCPE 544; K. Nishida, Version 7.01 for Sun Workstations, Japan Chemistry Program Exchange No. p048.
10. S. Huzinaga, J. Chem. Phys., 42 (1965) 1293.
11. T.H. Dunning Jr. and P.J. Hay, in H.F. Schaefer III (Ed.) Modern Theoretical Chemistry, Vol. 3, Plenum, New York, 1977, p. 1.
12. P. Pulay, G. Fogarasi, F, Pang and J.E. Boggs, J. Am. Chem. Soc., 101 (1979) 2550.
13. C. Cometta-Morini, T.-K. Ha and J.F.M. Oth, J. Mol. Struct. (Theochem), 188 (1989) 79.
14. E. Hirota, C. Yamada and M. Okunishi, J. Chem. Phys., 97 (1992) 2963.
15. T. Takada and M. Dupuis, J. Am. Chem. Soc., 105 (1983) 1713.
16. X. Liu, J.D. Getty and P.B. Kelly, J. Chem. Phys., 99 (1993) 1522