Theoretical study of hypervalent bonds in 1,6-diaza-1,6-dihydroand 1,6-dihydro-1,6-dioxapentalene systems with a heteroatom X at 6a position (X = 1416 group atoms)

Teruo Atsumi, Tomohiro Abe, Kin Ya Akiba, Hiromi Nakai

研究成果: Article

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The present study theoretically investigated hypervalent bonding systems with the skeleton of pentalene. Geometries and energetics were examined by density functional theory calculations with triple-zeta class basis sets. The bond energies of the OX and NX hypervalent three-center four-electron bonds were estimated. Furthermore, the relationships between the bond-switching equilibration reactions and the stabilities of the hypervalent bonding intermediates were examined.

元の言語English
ページ(範囲)892-899
ページ数8
ジャーナルBulletin of the Chemical Society of Japan
83
発行部数8
DOI
出版物ステータスPublished - 2010 8 26

ASJC Scopus subject areas

  • Chemistry(all)

フィンガープリント Theoretical study of hypervalent bonds in 1,6-diaza-1,6-dihydroand 1,6-dihydro-1,6-dioxapentalene systems with a heteroatom X at 6a position (X = 1416 group atoms)' の研究トピックを掘り下げます。これらはともに一意のフィンガープリントを構成します。

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