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

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)892-899
Number of pages8
JournalBulletin of the Chemical Society of Japan
Volume83
Issue number8
DOIs
Publication statusPublished - 2010 Aug 26

ASJC Scopus subject areas

  • Chemistry(all)

Fingerprint Dive into the research topics of '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)'. Together they form a unique fingerprint.

  • Cite this