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Computational I(III)—X BDEs for Benziodoxol(on)e‐based Hypervalent Iodine Reagents: Implications for Their Functional Group Transfer Abilities
Author(s) -
Yang JinDong,
Li Man,
Xue XiaoSong
Publication year - 2019
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201800549
Subject(s) - hypervalent molecule , chemistry , reagent , iodine , bond dissociation energy , functional group , dissociation (chemistry) , residue (chemistry) , computational chemistry , group (periodic table) , combinatorial chemistry , organic chemistry , polymer
Summary of main observation and conclusion The first comprehensive I(III)―X (X = F, Br, CN, N 3 , CF 3 , 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.