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A computational study of the catalytic aerobic epoxidation of propylene over the coordinatively unsaturated metal–organic framework Fe3(btc)2: formation of propylene oxide and competing reactions

The aerobic epoxidation of propylene over the metal–organic framework Fe3(btc)2 (btc = 1,3,5-benzentricarboxylate) as catalyst has been investigated by means of density functional calculations. The mechanisms of the reaction towards propylene oxide, carbonylic products (acetone and propanal) and a pi-allyl r

Authors:   Thana Maihom; Montree Sawangphruk; Michael Probst; Jumras Limtrakul
Journal:   Physical Chemistry Chemical Physics
Volume:   20
edition:   9
Pages:   6726
DOI:   10.1039/C7CP07550B
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