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

Yusuke Yamauchi, Kin Ya Akiba, Hiromi Nakai*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)


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
Issue number9
Publication statusPublished - 2007 Sept 5

ASJC Scopus subject areas

  • Chemistry(all)


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