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

Abstract

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.

Keywords: chemical bonding; computational chemistry; electronic structure; hypervalent compounds; iodine.