ACS Catalysis

Computational Mechanistic Study of Fe-Catalyzed Hydrogenation of Esters to Alcohols: Improving Catalysis by Accelerating Precatalyst Activation with a Lewis Base

S Qu, H Dai, Y Dang, C Song, ZX Wang, H Guan

Index: Qu, Shuanglin; Dang, Yanfeng; Song, Chunyu; Wen, Mingwei; Huang, Kuo-Wei; Wang, Zhi-Xiang Journal of the American Chemical Society, 2014 , vol. 136, # 13 p. 4974 - 4991

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Citation Number: 19

Abstract

DFT calculations have been performed to gain mechanistic insight into ester hydrogenation to alcohols (exemplified by PhCO2CH3+ 2H2→ PhCH2OH+ CH3OH), catalyzed by a well- defined Fe-PNP pincer hydridoborohydride complex (1). The entire catalytic process includes precatalyst activation to an active species trans-dihydride complex 2, 2-catalyzed transformation of PhCO2CH3+ H2→ PhCHO+ CH3OH, hydrogenation of PhCHO to ...