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Volumn 106, Issue 2, 2002, Pages 431-437

Transition states for the [2 + 2] addition of CH2=CH2, CH2=O, and [M]=O across the C=C double bond of ketene: Electronic structure and energy decomposition

Author keywords

[No Author keywords available]

Indexed keywords

CYCLOADDITIONS;

EID: 0037123029     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0133440     Document Type: Article
Times cited : (21)

References (102)
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    • (a) Zimmermann, H.E. In Pericyclic Reactions; Marchand, A.P., Lehr, R.E., Eds.; Academic Press: New York, 1977; Vol. 1.
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  • 14
    • 0004231256 scopus 로고
    • Marchand, A.P., Lehr, R.E., Eds.; Academic Press: New York
    • Additional models for the transition state were proposed, which focus on the predominant orbital interactions rather than on the topology of the TS: (a) Ghosez, L.; O'Donnell, M.J. In Pericyclic Reactions; Marchand, A.P., Lehr, R.E., Eds.; Academic Press: New York, 1977; Vol. 2.
    • (1977) Pericyclic Reactions , vol.2
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    • (a) Pidun, U.; Boehme, C.; Frenking, G. Angew. Chem. 1996, 108, 3008; Angew. Chem., Int. Ed. Engl. 1996, 35, 2817.
    • (1996) Angew. Chem., Int. Ed. Engl. , vol.35 , pp. 2817
  • 57
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    • 3 with the heterocumulene, the thermodynamically favored metallacycle is the metalla-2,5-dioxolane-3-one. For details, see ref 22 and refs cited therein. For experimental work, see: (a) Herrmann, W.A.; Küsthardt, U.; Ziegler, M.L.; Zahn, T. Angew. Chem., Int. Ed. Engl. 1985, 24, 860.
    • (1985) Angew. Chem., Int. Ed. Engl. , vol.24 , pp. 860
    • Herrmann, W.A.1    Küsthardt, U.2    Ziegler, M.L.3    Zahn, T.4
  • 71
    • 0003990093 scopus 로고
    • Internal Report (in Dutch); Vrije Universiteit Amsterdam: Amsterdam, The Netherlands
    • Krijn, J.G.; Baerends, E.J. Fit Functions in the HFS-Method; Internal Report (in Dutch); Vrije Universiteit Amsterdam: Amsterdam, The Netherlands, 1984.
    • (1984) Fit Functions in the HFS-Method
    • Krijn, J.G.1    Baerends, E.J.2
  • 72
    • 0011121021 scopus 로고    scopus 로고
    • with XXX = III/H for H, III/C.1s for C, III/O.1s for O, and IV/Re.4d for Re
    • The exponents and coefficients of the ADF basis sets used are available on the following web pages: http://www.scm.com/Doc/atomicdata/ZORA/XXX with XXX = III/H for H, III/C.1s for C, III/O.1s for O, and IV/Re.4d for Re.
  • 79
    • 33748233934 scopus 로고
    • (a) Dapprich, S.; Frenking, G. Angew. Chem. 1995, 107, 383; Angew. Chem., Int. Ed. Engl. 1995, 34, 354.
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    • Universität Marburg: Marburg, Germany
    • Dapprich, S.; Frenking, G. CDA 2.1; Universität Marburg: Marburg, Germany, 1994. The program is available via: ftp.chemie.uni-marburg.de/pub/cda.
    • (1994) CDA 2.1
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    • Computational studies revealed that B3LYP is the superior functional for reactions of transition metal oxo and peroxo complexes: (a) Gisdakis, P.; Antonczak, S.; Rösch, N. Organometallics 1999, 18, 5044.
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    • Gisdakis, P.1    Antonczak, S.2    Rösch, N.3
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    • (b) Deubel, D.V.J. Phys. Chem. A 2001, 105, 4765. The present work should therefore be considered a contribution toward a qualitative insight into the origin of the activation energies rather than a report of quantitative data.
    • (2001) J. Phys. Chem. A , vol.105 , pp. 4765
    • Deubel, D.V.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.