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Mechanistic investigation of MOF-catalyzed Intramolecular Hydroamination of o-Alkynylanilines using Zn-UiO-67-BPY as catalyst
Mechanistic investigation of MOF-catalyzed Intramolecular Hydroamination of o-Alkynylanilines using Zn-UiO-67-BPY as catalyst The hybrid quantum mechanics/molecular mechanics (QM/MM) was used to calculate the distribution of active catalytic sites in Zn-UiO-67-BPY and the mechanism behind the MOF-catalyzed intramolecular hydroamination of o-alkynylanilines. It was found computationally that the active sites were located at a distance from each other within the framework, promoting catalysis.
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