Theoretical determination of hypervalent bond energy of 10-S-3 sulfurane derivatives

Yusuke Yamauchi, Kin Ya Akiba, Hiromi Nakai

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

The energy of a 10-S-3 hypervalent, i.e., N-S-N, bond was theoretically determined to be 60.6kcal/mol using bond energy density analysis with the density functional theory. Upon rotation of the pyrimidine ring of a sulfurane compound, the hypervalent bond is broken. The total energy of the system changes by 15.7kcal/mol. The broken N-S bond is destabilized by 56.5 kcal/mol, while another is stabilized by 44.2 kcal/mol. The results support previous experimental data.

Original languageEnglish
Pages (from-to)1120-1121
Number of pages2
JournalChemistry Letters
Volume36
Issue number9
DOIs
Publication statusPublished - 2007 Sep 5

ASJC Scopus subject areas

  • Chemistry(all)

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