Application of bond energy density analysis (Bond-EDA) to Diels-Alder reaction

Takeshi Baba, Motoki Ishii, Yasuaki Kikuchi, Hiromi Nakai

    Research output: Contribution to journalArticle

    10 Citations (Scopus)

    Abstract

    The bond energy density analysis (Bond-EDA), which can evaluate bond energies in molecules by using the results of theoretical calculations, is applied to investigate chemical bonds in Diels-Alder (DA) reaction. Evaluation of the bond energies confirms the bond alternation in the reactant and product quantitatively, and shows that the TS structure is close to the reactant. In the case of regioselective reaction, local stabilities in newly formed bonds in the TS show significant differences, which correspond to the relationship of the bond distances.

    Original languageEnglish
    Pages (from-to)616-617
    Number of pages2
    JournalChemistry Letters
    Volume36
    Issue number5
    DOIs
    Publication statusPublished - 2007 May 5

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    Chemical bonds
    Molecules

    ASJC Scopus subject areas

    • Chemistry(all)

    Cite this

    Application of bond energy density analysis (Bond-EDA) to Diels-Alder reaction. / Baba, Takeshi; Ishii, Motoki; Kikuchi, Yasuaki; Nakai, Hiromi.

    In: Chemistry Letters, Vol. 36, No. 5, 05.05.2007, p. 616-617.

    Research output: Contribution to journalArticle

    Baba, Takeshi ; Ishii, Motoki ; Kikuchi, Yasuaki ; Nakai, Hiromi. / Application of bond energy density analysis (Bond-EDA) to Diels-Alder reaction. In: Chemistry Letters. 2007 ; Vol. 36, No. 5. pp. 616-617.
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