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Volumn 120, Issue 25, 1998, Pages 6356-6361

A theoretical comparison of two competing diradical cyclizations in enyne-allenes: The Myers - Saito and the novel C2 - C6 cyclization

Author keywords

[No Author keywords available]

Indexed keywords

ALLENE DERIVATIVE; AMPHOLYTE;

EID: 0032125895     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja973051d     Document Type: Article
Times cited : (69)

References (47)
  • 23
    • 84920310064 scopus 로고    scopus 로고
    • note
    • MOLPRO is a package of ab initio programs written by Werner, H.-J.; and Knowles, P. J., with contributions from Almöf, J.; Amos, R. D.; Deegan, M. J. O.; Elbert, S. T.; Hampel, C.; Meyer, W.; Peterson, K.; Pitzer, R.; Stone, A. J.; Taylor, P. R.
  • 25
    • 51249188171 scopus 로고
    • Buenker, R. J.; Peyerimhoff, S. D. Theor. Chim. Acta 1975, 39, 217. Buenker, S. D.; Peyerimhoff, S. D.; Butscher, W. Mol. Phys. 1978, 35, 771. Buenker, R. J.; Phillips, R. A. J Mol. Struct. THEOCHEM 1985, 123, 291 and references therein.
    • (1975) Theor. Chim. Acta , vol.39 , pp. 217
    • Buenker, R.J.1    Peyerimhoff, S.D.2
  • 26
    • 84913755217 scopus 로고
    • Buenker, R. J.; Peyerimhoff, S. D. Theor. Chim. Acta 1975, 39, 217. Buenker, S. D.; Peyerimhoff, S. D.; Butscher, W. Mol. Phys. 1978, 35, 771. Buenker, R. J.; Phillips, R. A. J Mol. Struct. THEOCHEM 1985, 123, 291 and references therein.
    • (1978) Mol. Phys. , vol.35 , pp. 771
    • Buenker, S.D.1    Peyerimhoff, S.D.2    Butscher, W.3
  • 27
    • 0042270786 scopus 로고
    • and references therein
    • Buenker, R. J.; Peyerimhoff, S. D. Theor. Chim. Acta 1975, 39, 217. Buenker, S. D.; Peyerimhoff, S. D.; Butscher, W. Mol. Phys. 1978, 35, 771. Buenker, R. J.; Phillips, R. A. J Mol. Struct. THEOCHEM 1985, 123, 291 and references therein.
    • (1985) J Mol. Struct. THEOCHEM , vol.123 , pp. 291
    • Buenker, R.J.1    Phillips, R.A.2
  • 37
    • 84920310062 scopus 로고    scopus 로고
    • Manuscript in preparation
    • Engels, B. Manuscript in preparation.
    • Engels, B.1
  • 38
    • 84920310061 scopus 로고    scopus 로고
    • note
    • -5 hartree) are too large, i.e., the number of configurations handled variationally is too small to obtain accurate results.
  • 39
    • 84920310060 scopus 로고    scopus 로고
    • note
    • 38
  • 43
    • 84920310059 scopus 로고    scopus 로고
    • note
    • 7 cyclization DFT shows similar basis sets effects as the MR-CI+Q method. Using a 6-311G** AO basis the computed reaction energy decrease to about -12 kcal/mol.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.