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Frontispiece: Unexpected Direct Hydride Transfer Mechanism for the Hydrogenation of Ethyl Acetate to Ethanol Catalyzed by SNS Pincer Ruthenium Complexes
Author(s) -
Chen Xiangyang,
Jing Yuanyuan,
Yang Xinzheng
Publication year - 2016
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201680662
Subject(s) - ruthenium , pincer movement , catalysis , hydride , chemistry , transfer hydrogenation , ethanol , molecule , photochemistry , medicinal chemistry , aldehyde , bond cleavage , organic chemistry , metal
Computational Chemistry Mechanistic insights of the hydrogenation of ethyl acetate to ethanol catalyzed by SNS pincer ruthenium complexes are revealed by density functional theory calculations. Two cascade catalytic cycles with the same catalyst for the production of two ethanol molecules are shown along the frame of the glasses in the picture. As reported by X. Yang et al. in their Full Paper on page 1950 ff., the new mechanism features a five‐coordinated catalyst with trans sulfur atoms, an ethanol‐assisted proton transfer for dihydrogen cleavage, a direct hydride transfer from Ru to the carbonyl carbon, and an out‐sphere C–OEt bond cleavage for the formation of the aldehyde.