A comparative study on the behaviors of U(Ⅲ)and Ce(Ⅲ)NHC complexes in promoting functionalization of

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户:chenshengli406
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
The mechanisms of CO2 functionalization promoted by a silylamido N-heterocyclic carbene(NHC) uranium complex M(LD)N″2,where M = U/Ce,LD = OCMe2CH2(1-C{NCH2CH2N-R}),R = 2,6-iPr2-C6H3(abbreviated as Dipp),and N″= N(SiMe3)2,were investigated theoretically.
其他文献
Carbon dioxide(CO2),as cheap,nontoxic and renewable C1 building block,has attracted much attention for the synthesis of versatile valuable chemicals from the standpoint of environmental protection and
会议
In this work,interaction and reactivity of weakly-bound excess electron with radiosensitive agent in solution is explored using a combined ab initio molecular dynamics simulation and time-dependent wa
会议
Naphthenes(cycloalkanes and alkylcycloalkanes)play an important role in the combustion chemistry of fuels,such as diesel and jet fuels.
会议
The simplest criegee radical CH2OO is an important intermediate in the ozonolysis of unsaturated compounds in the atmosphere.The CH2OO has the possible biradical or zwitterionic characters.
会议
Human oxidosqualene cyclase(OSC) plays a key role in cholesterol biosynthesis.It can catalyze the linear-chain 2,3-oxidosqualene to form tetracycliclanosterol,which is the precursor of cholesterol.
会议
The formation of the substrate radical in adenosyl-cobalamin(AdoCbl)-dependent methylmalonyl-CoA mutase(MCM) has been investigated using the B3LYP density functional method and an active-site model ba
会议
Carbon dioxide is producing with the industry development and becoming an important greenhouse gas.
The dispersion-corrected density function theory(DFT) [1,2] has been used to investigate the isomorphously substituted SSZ-13 zeolite,which is of significance for the catalytic performance of zeolites
会议
Mercury is a neurotoxin that is emitted to the atmosphere largely from small-scale gold mining and power plants.
会议
With great success of DFT in quantum chemistry realm,CDFT methods has been used in the dynamic index description of reactive chemicals in recent years.
会议