The I=X (X=O,N,C) double bond in hypervalent iodine compounds: Is it real?

Alexander S. Ivanov, Ivan A. Popov, Alexander I. Boldyrev, Viktor V. Zhdankin

Research output: Contribution to journalArticlepeer-review

53 Scopus citations


I-X (X=O, N, C) bonding was analyzed in the related hypervalent iodine compounds based on the adaptive natural density partitioning (AdNDP) approach. The results confirm the presence of a I→X σ dative bond, as opposed to the widely used I=X notation. A clear formulation of the electronic structure of these hypervalent iodine compounds would be useful in establishing reaction mechanisms and electronic structures in bioinorganic problems of general applicability. Singled out: The nature of the I-X (X=O, N, C) chemical bonding was examined and compared amongst different hypervalent iodine molecules. The common I=X representation is questioned by results of chemical bonding analyses which confirm the presence of I→O, I→N, and I→C single dative bonds in such compounds.

Original languageEnglish (US)
Pages (from-to)9617-9621
Number of pages5
JournalAngewandte Chemie - International Edition
Issue number36
StatePublished - Sep 1 2014


  • chemical bonding
  • computational chemistry
  • electronic structure
  • hypervalent compounds
  • iodine


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