Designing the Backbone of Hexasilabenzene Derivatives with a High Unimolecular Kinetic Stability

Yosuke Sumiya, Satoshi Maeda

研究成果: Contribution to journalArticle査読

5 被引用数 (Scopus)

抄録

It is an important subject to theoretically predict the kinetic stability of transient species. In this study, we have studied the kinetic stability of hexasilabenzene Si6H6 and its derivatives, that is, decasilanaphthalene Si10H8 and Li-substituted hexasilabenzene Si6Li6, theoretically by the artificial force induced reaction (AFIR) method combined with the rate constant matrix contraction (RCMC) method. Molecular design was further conducted to extend the unimolecular lifetime of hexasilabenzene derivatives. Although both Si10H8 and Si6Li6 were shown to possess shorter lifetimes than Si6H6, we found that the lifetimes of Si6Li6 changed depending on arrangements of Li atoms around the monocyclic Si6 backbone. Based on this knowledge, we found that a compound of an atomic composition Si6H4Li2 with a planar, monocyclic Si6 backbone has a relatively long unimolecular lifetime. Moreover, substitution of the two Li atoms by Na atoms further increased the lifetime.

本文言語英語
ページ(範囲)12264-12268
ページ数5
ジャーナルChemistry - A European Journal
24
47
DOI
出版ステータス出版済み - 8 22 2018
外部発表はい

All Science Journal Classification (ASJC) codes

  • 触媒
  • 有機化学

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