Published in
Royal Society of Chemistry, RSC Advances, 81(7), p. 51475-51484, 2017
DOI: 10.1039/c7ra10755b
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Theoretical study on the reaction mechanism of “ligandless” Ni-catalyzed hydrodesulfurization of aryl sulfide
Journal article published in 2017 by
Sheng Fang,
Meiyan Wang 
,
Jingjing Liu,
Bingwen Li,
Jing-Yao Liu
,
Jingjing Liu,
Bingwen Li,
Jing-Yao Liu
This paper is made freely available by the publisher.
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Abstract
The reaction mechanism of Ni(COD)2catalyzed hydrodesulfurization of aryl sulfide PhSMe with HSiMe3has been predicted to have two competitive reaction pathways, with or without PhSMe spectator ligand, by using density functional theory methods.