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Does NHC Directly Participate in the CO2 Insertion into the U(Ⅲ)-N Bond? A Density Functional Theory
[会议论文] 作者：Wanjian Ding,Dongqi Wang,Yanxiao Liu,
来源：第十二届全国量子化学会议 年份：2014
The mechanisms of CO2 insertion into the U(Ⅲ)-N bond of M(LD)N”2(LD=2,6-iPr2-C6H3,N”=N(SiMe3)2)were investigated employing Gaussian09 package with B3PW91 functional of density functional theory.The re...
[会议论文] 作者：Dongqi Wang,Zhifang Chai,Wanjian Ding,Weihai Fang,
来源：第十二届全国量子化学会议 年份：2014
We report a comparative study on the characterization of three trivalent uranium complexes with twelve DFT methods,i.e.BP86,PBE,B3LYP,B3PW91,BHandHLYP,PBE0,X3LYP,CAM-B3LYP,TPSS,M06L,M06 and M06-2X,rep...
DFT Study on a Trivalent Uranium Complex Promoted Functionalization of Carbon Dioxide and Carbon Dis
[会议论文] 作者：Dongqi Wang,Zhifang Chai,Wanjian Ding,Weihai Fang,
来源：The 2nd China-Japan Academic Symposium on Nuclear Fuel Cycle 年份：2013
We report a DFT mechanistic study on the functionalization of CO2 and CS2 promoted by a trivalent uranium complex (Tp*)2UCH2Ph.In the calculations, the uranium atom is described by a quasi-relativisti...
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