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A Computational Study on Iridium‐Catalyzed Production of Acetic Acid from Ethanol and Water Solution
Author(s) -
Yue Xin,
Li Longfei,
Li Pengjie,
Luo Chenguang,
Pu Min,
Yang Zuoyin,
Lei Ming
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.201900150
Subject(s) - chemistry , iridium , catalysis , acetic acid , ethanol , ligand (biochemistry) , hydrogen , hydrogen production , photochemistry , organic chemistry , receptor , biochemistry
Summary of main observation and conclusion The mechanism for the production of acetic acid from ethanol and water mixture catalyzed by iridium catalyst has been theoretically investigated. The cooperation of the iridium center and bpyO ligand is highlighted, which plays an important role in the catalytic activity. The hydrogen release from the iridium center is the rate‐determining step, with an energy barrier of 22.5 kcal/mol. The electronic structure analysis suggests electron‐donating substituents could decrease the energy barrier.