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Computational and Experimental Study on Electrocarboxylation of Benzalacetone
Author(s) -
Wang Huan,
Zhu HongWei,
Guo RongRong,
Hu QiaoLi,
Zeng Sheng,
Lu JiaXing
Publication year - 2017
Publication title -
asian journal of organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.846
H-Index - 44
eISSN - 2193-5815
pISSN - 2193-5807
DOI - 10.1002/ajoc.201700233
Subject(s) - chemistry , carboxylation , electrolysis , carboxylate , density functional theory , computational chemistry , organic chemistry , catalysis , electrode , electrolyte
Electrocarboxylation of benzalacetone was studied experimentally and computationally. Only β‐C carboxylate acid was obtained by potentiostatic electrolysis in the presence of CO 2 under mild conditions. Density functional theory calculations revealed that benzalacetone dicarboxylation, both at the O and β‐C positions rather than monocaboxylation at the β‐C position, occurred during the process. Moreover, Mg 2+ played a crucial role in the stabilization of intermediates, thereby promoting carboxylation.