메뉴 건너뛰기




Volumn 105, Issue 45, 2001, Pages 10422-10432

The structure of meta-benzyne revisited-a close look into σ;-bond formation

Author keywords

[No Author keywords available]

Indexed keywords

BOND FORMATION;

EID: 0035892206     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp012100c     Document Type: Article
Times cited : (68)

References (115)
  • 50
    • 0011879863 scopus 로고    scopus 로고
    • Hess, B. A., Jr. Eur. J. Org. Chem. 2001, 2185. In that work, a bicyclic structure lb of meta-benzyne is considered to be more probable than a monocyclic form la. Since only B3LYP calculations have been carried out in that work, and this level of theory is clearly shown to be inadequate in the present paper, we do not agree with the conclusions of Hess.
    • (2001) Eur. J. Org. Chem. , pp. 2185
    • Hess Jr., B.A.1
  • 51
    • 0038252597 scopus 로고    scopus 로고
    • The finding that pure DFT works better for aromatic biradicals than hybrid methods was proposed by Schreiner et al. and Cramer et al. See, for example, ref 8c, 9f. For para-benzyne and the Bergman cyclization, the B3LYP functional gives better results than BLYP, especially when empirical correction schemes for spin contamination are applied: (a) Grafenstein, J.; Hjerpe, A. M.; Kraka, E.; Cremer, D. J. Phys. Chem. A 2000, 104, 1748. See also 9b. A recent critical overview is found in
    • (2000) J. Phys. Chem. a , vol.104 , pp. 1748
    • Grafenstein, J.1    Hjerpe, A.M.2    Kraka, E.3    Cremer, D.4
  • 74
    • 0000189651 scopus 로고
    • Compare also
    • (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648. Compare also:
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 92
    • 0033449808 scopus 로고    scopus 로고
    • Boyd, D. B., Lipkowitz, K. B., Eds.; Wiley-VCH: New York
    • A nice review concerning calculations on open-shell molecules, which contains some remarks on singlet biradicals, has been written by Bally, T.; Borden, W. T. In Reviews in Computational Chemistry; Boyd, D. B., Lipkowitz, K. B., Eds.; Wiley-VCH: New York, 1999; Vol. 13.
    • (1999) Reviews in Computational Chemistry , vol.13
    • Bally, T.1    Borden, W.T.2
  • 105
    • 0003569572 scopus 로고    scopus 로고
    • Geerlings, P., De Proft, F., Langenaeker, W., Eds.; VUBPRESS: Brussels
    • Martin, J. M. L. In Density Functional Theory; Geerlings, P., De Proft, F., Langenaeker, W., Eds.; VUBPRESS: Brussels, 1999.
    • (1999) Density Functional Theory
    • Martin, J.M.L.1
  • 110


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.