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Volumn 120, Issue 36, 1998, Pages 9323-9334

The C4H6.+ potential energy surface. 1. The ring-opening reaction of cyclobutene radical cation and related rearrangements

Author keywords

[No Author keywords available]

Indexed keywords

CYCLOBUTENE; METHANE; UNCLASSIFIED DRUG;

EID: 0032537953     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja981651m     Document Type: Article
Times cited : (63)

References (53)
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    • Bally, T.; Borden, W. T. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH-Wiley: New York, 1998; Vol. 13, in press.
    • (1998) Reviews in Computational Chemistry , vol.13
    • Bally, T.1    Borden, W.T.2
  • 14
    • 0001925878 scopus 로고
    • Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York
    • Bartlett, R. J.; Stanton, J. F. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, 1994; Vol. 5, p 65.
    • (1994) Reviews in Computational Chemistry , vol.5 , pp. 65
    • Bartlett, R.J.1    Stanton, J.F.2
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    • 0001173882 scopus 로고
    • Bally, T. Theochem 1991, 73, 249-264.
    • (1991) Theochem , vol.73 , pp. 249-264
    • Bally, T.1
  • 32
    • 3543060169 scopus 로고    scopus 로고
    • Müller, B.; Ingr, M.; Bally, T. To be published
    • Müller, B.; Ingr, M.; Bally, T. To be published.
  • 33
    • 3543132615 scopus 로고    scopus 로고
    • Personal communication
    • Du, P.; Borden, W. T. Personal communication.
    • Du, P.1    Borden, W.T.2
  • 39
    • 84961981991 scopus 로고    scopus 로고
    • For a definition of the cavities used in the computation of solvation energies, see: Barone, V.; Cossi, M.; Tomasi, J. J. Chem. Phys. 1997, 107, 3210.
    • (1997) J. Chem. Phys. , vol.107 , pp. 3210
    • Barone, V.1    Cossi, M.2    Tomasi, J.3
  • 40
    • 3543147926 scopus 로고    scopus 로고
    • note
    • .+, respectively. A more in-depth study on the effect of solvation on the barriers for the two processes, including geometry reoptimizations, is under way (Barone, V.; Rega, N.; Sastry, G. N.; Bally, T. To be published).
  • 44
    • 3543115153 scopus 로고    scopus 로고
    • note
    • .+!). Complete listings of total energies are available in the Supporting Information.
  • 50
    • 3543088189 scopus 로고    scopus 로고
    • note
    • 2 reaction coordinates (cf. Figures 5-7).
  • 52
    • 0347482791 scopus 로고    scopus 로고
    • Doubleday: C.; Bolton, K.; Hase, W. L. J. Am. Chem. Soc. 1997, 119, 5251; J. Phys. Chem. A 1998, 102, 3648.
    • (1998) J. Phys. Chem. A , vol.102 , pp. 3648


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