TY - JOUR
T1 - The I=X (X=O,N,C) double bond in hypervalent iodine compounds
T2 - Is it real?
AU - Ivanov, Alexander S.
AU - Popov, Ivan A.
AU - Boldyrev, Alexander I.
AU - Zhdankin, Viktor V.
N1 - Copyright:
Copyright 2021 Elsevier B.V., All rights reserved.
PY - 2014/9/1
Y1 - 2014/9/1
N2 - 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.
AB - 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.
KW - chemical bonding
KW - computational chemistry
KW - electronic structure
KW - hypervalent compounds
KW - iodine
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U2 - 10.1002/anie.201405142
DO - 10.1002/anie.201405142
M3 - Article
AN - SCOPUS:84906948850
SN - 1433-7851
VL - 53
SP - 9617
EP - 9621
JO - Angewandte Chemie - International Edition
JF - Angewandte Chemie - International Edition
IS - 36
ER -