NBO-based CI/MP through-space/bond interaction analysis and its application to stereoelectronic effects in SN2 reactions

    研究成果: Contribution to journalArticle査読

    14 被引用数 (Scopus)

    抄録

    NBO-based CI/MP through-space/bond interaction analysis was developed to analyze specific orbital interactions under consideration of the effects of electron correlation. This treatment was applied to the analysis of stereoelectronic effects in SN2 reactions of allyl bromide in which the effects of electron correlation play an important role (ammonia was used as the nucleophilic reagent). The SN2 activation energy in allyl bromide is lower than that in propyl bromide, because both the σ-π* and π-σ* interactions in allyl bromide contribute equally to the stabilization of the transition state.

    本文言語英語
    ページ(範囲)911-918
    ページ数8
    ジャーナルInternational Journal of Quantum Chemistry
    104
    6
    DOI
    出版ステータス出版済み - 9 20 2005

    All Science Journal Classification (ASJC) codes

    • 原子分子物理学および光学
    • 凝縮系物理学
    • 物理化学および理論化学

    フィンガープリント

    「NBO-based CI/MP through-space/bond interaction analysis and its application to stereoelectronic effects in S<sub>N</sub>2 reactions」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

    引用スタイル