Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 53, Issue 36, Pages 9617-9621Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201405142
Keywords
chemical bonding; computational chemistry; electronic structure; hypervalent compounds; iodine
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Funding
- National Science Foundation [CHE-1057746, CHE-1262479]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1057746] Funding Source: National Science Foundation
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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 sigma 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.
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