ELECTRON DELOCALIZATION INDICES AS CRITERIA FOR THE IDENTIFICATION OF STRONG HALOGEN BONDS OF IODINE
E. B. Bartashevich1, S. E. Nasibullina1, V. G. Tsirelson2
1South Ural State University, Chelyabinsk, Russia
2Mendeleev University of Chemical Technology, Moscow, Russia
Keywords: индексы делокализации электронов, галогенные связи, трииодид, electron delocalization indices, halogen bonds, triiodide
Abstract
It is found that electron delocalization indices can be efficiently used as a sorting tool for the classification of bonds between iodine atoms in a wide range of various covalent and noncovalent I…I/I-I interactions. The characteristics of bonds in a symmetrical triiodide anion can serve as benchmarks allowing to distinguish the I…I halogen bond from the I-I covalent bond.
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