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.
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.
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
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
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.
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 Dip
Density functional theory(DFT)study of the reactions of mononuclear phenolate diamine zinc hydride complexes and CO2 reveals a direct insertion mechanism with a rate-determining C-H bond formation ste