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- Title
Computational I(III)—X BDEs for Benziodoxol(on)e‐based Hypervalent Iodine Reagents: Implications for Their Functional Group Transfer Abilities.
- Authors
Yang, Jin‐Dong; Li, Man; Xue, Xiao‐Song
- Abstract
Summary of main observation and conclusion: The first comprehensive I(III)―X (X = F, Br, CN, N3, CF3, etc.) bond dissociation energy (BDE) scales for benziodoxol(on)e‐based hypervalent iodine reagents have been developed by virtue of DFT calculations. Excellent correlation is observed between the I(III)―X BDEs and the X―H BDEs, offering a powerful avenue to quickly estimate the group‐transfer ability of a novel benziodoxol(on)e‐based hypervalent reagent. The first comprehensive I(III)―X BDE scale for benziodoxol(on)e‐based hypervalent iodine reagents has been developed through DFT calculations.
- Subjects
IODINE; FUNCTIONAL groups; ABILITY
- Publication
Chinese Journal of Chemistry, 2019, Vol 37, Issue 4, p359
- ISSN
1001-604X
- Publication type
Article
- DOI
10.1002/cjoc.201800549