【摘 要】
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While the hydrodesulfurization(HDS)of thiophenes has been achieved successfully by tungsten-based complexes,the relevant molecular mechanism is still not we
【机 构】
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Institute of Theoretical Chemistry,Shandong University,Jinan,250100
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While the hydrodesulfurization(HDS)of thiophenes has been achieved successfully by tungsten-based complexes,the relevant molecular mechanism is still not well understood.The present work provides a detailed mechanism study of the entire hydrodesulfurization(HDS)process of thiophene by a representative tungsten complex W(PMe3)4(η2-CH2PMe2)H.In detail,the HDS process consists of four sub-processes: i)binding of thiophene to the metal center to give the metallathiacycle species W(PMe3)4(η2-SC4H4),ii)formation of the tungsten butadiene-thiolate intermediate,(η5-C4H5S)W(PMe3)2(η2-CH2PMe2),iii)hydrogenation of the butadiene-thiolate intermediate,and iv)liberation of the desulfur product but-1-ene.The calculated results qualitatively rationalize the experimental observations and are expected to assist the design of tungsten-based HDS catalysts of thiophenes.
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