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Volumn 119, Issue 18, 1997, Pages 4232-4238

A theoretical study of the endo/exo selectivity of the Diels-Alder reaction between cyclopropene and butadiene

Author keywords

[No Author keywords available]

Indexed keywords

BUTADIENE DIEPOXIDE; CYCLOPROPANE DERIVATIVE;

EID: 0030953588     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9628260     Document Type: Article
Times cited : (57)

References (60)
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    • Graciously furnished by Eamonn Healy and M. J. S. Dewar.
    • Graciously furnished by Eamonn Healy and M. J. S. Dewar.
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    • Sirius is an MCSCF program by Jensen, H. J., Ågren, H., and Olsen, J.
    • Sirius is an MCSCF program by Jensen, H. J., Ågren, H., and Olsen, J.
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    • ABACUS is an MCSCF energy derivatives program by Helgaker, T., Jensen, H. J., Jørensen, P., Olsen, J., and Taylor, P. R.
    • ABACUS is an MCSCF energy derivatives program by Helgaker, T., Jensen, H. J., Jørensen, P., Olsen, J., and Taylor, P. R.
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    • 84890021933 scopus 로고
    • Meunier, A.; Levy, B.; Berthier, G. Theor. Chim. Acta 1973, 29, 49. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
    • (1970) Mol. Phys. , vol.19 , pp. 553
    • Boys, S.F.1    Bernardi, F.2
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    • 0004349043 scopus 로고    scopus 로고
    • Bloomington, IN.
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    • Serena Software
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    • Schaftenaar, G. DAOS/CAMM Center Nijmegen, Toemooiveld, Nijmegen, The Netherlands, 1991
    • Schaftenaar, G. DAOS/CAMM Center Nijmegen, Toemooiveld, Nijmegen, The Netherlands, 1991.
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    • note
    • A more complete table appears in the Supporting Information.
  • 37
    • 1842371320 scopus 로고    scopus 로고
    • note
    • Complete geometries for the endo and exo transition states are included in Supporting Information.
  • 39
    • 1842377873 scopus 로고    scopus 로고
    • note
    • Single point AM1 with 3 × 3 CI with the closed shell SCF wave function (CI = 2 in AMPAC) lowers the activations energies by about 1 kcal/mol without changing the endo/exo selectivities. Optimization with this option did not converge.
  • 40
    • 1842300260 scopus 로고    scopus 로고
    • note
    • The details of the AM1 results appear in the expanded tables of the Supporting Information.
  • 42
    • 1842411714 scopus 로고    scopus 로고
    • note
    • Details appear in the expanded tables of the Supporting Information.
  • 52
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    • note
    • The detailed results of these calculations are summarized in the Supporting Information.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.