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Bo Zhu, Zhong Ling Lang, Li Kai Yan, Muhammad Ramzan Saeed Ashraf Janjua and Zhong Min Su A comparative DFT study on the mechanism of olefin epoxidation catalyzed by substituted binuclear peroxotungstates ([SeO4WO(O2)2MO(O2)2]n− (M = TiIV, VV, TaV, MoVI, WVI, TcVII, and ReVII)) International Journal of Quantum Chemistry 114

Article first published online: 3 DEC 2013 | DOI: 10.1002/qua.24591

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Olefins epoxidation is a key reaction in organic synthesis. Peroxo-metallocomplexes are recognized to yield high catalytic activity for this reaction. DFT calculations provide a unique insight into the reaction mechanism on metal-based catalysts, and in particular, on the role of the transition metal in controlling the Lewis acidity and oxygen transfer reactivity of the peroxo-complexes.

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