A DFT study on the mechanisms of tungste
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Peng Jin; Lu Zhu; Donghui Wei; Mingsheng Tang; Xiangyu Wang
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Article
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2011
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Elsevier
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English
⚖ 675 KB
The mechanisms of the title reaction have been studied by density functional theory (DFT) method. Two possible reaction channels, including the non-catalyzed channel (channel 1) and the catalyzed channel promoted by peroxo tungsten compound (channel 2), have been studied at the B3LYP/[LANL2DZ/6-31G(