Journal
INORGANIC CHEMISTRY
Volume 49, Issue 12, Pages 5365-5367Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ic100711n
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Density functional theory studies of S center dot center dot center dot X and Se center dot center dot center dot X (X = Br, I) halogen-bonding interactions are used to interpret the selection of selenium and iodine for thyroid hormone signaling. A new mechanism for dehalogenation in terms of halogen bonding is proposed. The, activation barriers for deiodination of an aromatic iodide by MeSeH and MeSH (17.6 and 19.8 kcal/mol) are consistent with the relative rates, of deiodination by iodothyronine deiodinase and its cysteine mutant.
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