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Volumn , Issue 6, 1999, Pages 1059-1062

Spin isomerisation of para-substituted phenyl cations

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EID: 0001282474     PISSN: 03009580     EISSN: None     Source Type: Journal    
DOI: 10.1039/a902279a     Document Type: Article
Times cited : (61)

References (48)
  • 8
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    • note
    • There are of course other low-lying electronic states for the phenyl cation, in particular a biradical state identical to the triplet discussed here, but in which the two unpaired electrons are singlet rather than triplet paired. The geometry and energy of this state, as well as of other excited states not discussed in the present paper, have been computed in ref. 6a,b, were found to lie higher in energy than the two states considered here and were therefore neglected in discussing the chemistry and spectroscopy of the phenyl cation. Accordingly, we have assumed that the chemistry of the substituted phenyl cations is likewise dominated by the lowest singlet and triplet states and we have not considered other states.
  • 9
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    • The existence of the triplet state was first suggested in R. W. Taft, J. Am. Chem. Soc., 1961, 83, 3351.
    • (1961) J. Am. Chem. Soc. , vol.83 , pp. 3351
    • Taft, R.W.1
  • 11
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    • J. D. Dill, P. v. R. Schleyer and J. A. Pople, J. Am. Chem. Soc., 1977, 99, 1. For other computational studies of substituted aryl cations, see e.g. F. Grandinetti and M. Speranza, Chem. Phys. Lett., 1994, 229, 581 and ref. 10.
    • (1977) J. Am. Chem. Soc. , vol.99 , pp. 1
    • Dill, J.D.1    Schleyer, P.V.R.2    Pople, J.A.3
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    • and ref. 10
    • J. D. Dill, P. v. R. Schleyer and J. A. Pople, J. Am. Chem. Soc., 1977, 99, 1. For other computational studies of substituted aryl cations, see e.g. F. Grandinetti and M. Speranza, Chem. Phys. Lett., 1994, 229, 581 and ref. 10.
    • (1994) Chem. Phys. Lett. , vol.229 , pp. 581
    • Grandinetti, F.1    Speranza, M.2
  • 19
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    • See, for example, J. A. Berson, Acc. Chem. Res., 1997, 30, 238; J. Hu, B. T. Hill and R. R. Squires, J. Am. Chem. Soc., 1997, 119, 11699; Z. Zhu, T. Bally, L. L. Stracener and R. J. McMahon, J. Am. Chem. Soc., 1999, 121, 2863; Y. Wang, T. Yuzawa, H. Hamaguchi and J. P. Toscano, J. Am. Chem. Soc., 1999, 121, 2875; J.-L. Wang, I. Likhotvorik and M. S. Platz, J. Am. Chem. Soc., 1999, 121, 2883.
    • (1997) Acc. Chem. Res. , vol.30 , pp. 238
    • Berson, J.A.1
  • 20
    • 0031452838 scopus 로고    scopus 로고
    • See, for example, J. A. Berson, Acc. Chem. Res., 1997, 30, 238; J. Hu, B. T. Hill and R. R. Squires, J. Am. Chem. Soc., 1997, 119, 11699; Z. Zhu, T. Bally, L. L. Stracener and R. J. McMahon, J. Am. Chem. Soc., 1999, 121, 2863; Y. Wang, T. Yuzawa, H. Hamaguchi and J. P. Toscano, J. Am. Chem. Soc., 1999, 121, 2875; J.-L. Wang, I. Likhotvorik and M. S. Platz, J. Am. Chem. Soc., 1999, 121, 2883.
    • (1997) J. Am. Chem. Soc. , vol.119 , pp. 11699
    • Hu, J.1    Hill, B.T.2    Squires, R.R.3
  • 21
    • 0033620447 scopus 로고    scopus 로고
    • See, for example, J. A. Berson, Acc. Chem. Res., 1997, 30, 238; J. Hu, B. T. Hill and R. R. Squires, J. Am. Chem. Soc., 1997, 119, 11699; Z. Zhu, T. Bally, L. L. Stracener and R. J. McMahon, J. Am. Chem. Soc., 1999, 121, 2863; Y. Wang, T. Yuzawa, H. Hamaguchi and J. P. Toscano, J. Am. Chem. Soc., 1999, 121, 2875; J.-L. Wang, I. Likhotvorik and M. S. Platz, J. Am. Chem. Soc., 1999, 121, 2883.
    • (1999) J. Am. Chem. Soc. , vol.121 , pp. 2863
    • Zhu, Z.1    Bally, T.2    Stracener, L.L.3    McMahon, R.J.4
  • 22
    • 0033620462 scopus 로고    scopus 로고
    • See, for example, J. A. Berson, Acc. Chem. Res., 1997, 30, 238; J. Hu, B. T. Hill and R. R. Squires, J. Am. Chem. Soc., 1997, 119, 11699; Z. Zhu, T. Bally, L. L. Stracener and R. J. McMahon, J. Am. Chem. Soc., 1999, 121, 2863; Y. Wang, T. Yuzawa, H. Hamaguchi and J. P. Toscano, J. Am. Chem. Soc., 1999, 121, 2875; J.-L. Wang, I. Likhotvorik and M. S. Platz, J. Am. Chem. Soc., 1999, 121, 2883.
    • (1999) J. Am. Chem. Soc. , vol.121 , pp. 2875
    • Wang, Y.1    Yuzawa, T.2    Hamaguchi, H.3    Toscano, J.P.4
  • 23
    • 0033620429 scopus 로고    scopus 로고
    • See, for example, J. A. Berson, Acc. Chem. Res., 1997, 30, 238; J. Hu, B. T. Hill and R. R. Squires, J. Am. Chem. Soc., 1997, 119, 11699; Z. Zhu, T. Bally, L. L. Stracener and R. J. McMahon, J. Am. Chem. Soc., 1999, 121, 2863; Y. Wang, T. Yuzawa, H. Hamaguchi and J. P. Toscano, J. Am. Chem. Soc., 1999, 121, 2875; J.-L. Wang, I. Likhotvorik and M. S. Platz, J. Am. Chem. Soc., 1999, 121, 2883.
    • (1999) J. Am. Chem. Soc. , vol.121 , pp. 2883
    • Wang, J.-L.1    Likhotvorik, I.2    Platz, M.S.3
  • 40
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    • We have employed the B3LYP hybrid functional as implemented in the Gaussian 94 suite of programs, which is slightly different from the original as described in A. D. Becke, J. Chem. Phys., 1993, 98, 1372.
    • (1993) J. Chem. Phys. , vol.98 , pp. 1372
    • Becke, A.D.1


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