First-principles quantum mechanical/molecular mechanical(QM/MM)-free energy calculations1-4 have been performed to uncover how uricase catalyzes metabolic reactions of uric acid(UA),demonstrating that
A number of transition-metal complexes have been found to be efficient catalysts for kinds of hydroboration.[1] This short paper presents a DFT study to mechanisms of a chemoselective hydroboration ca
In 2016,Wang and co-authors reported the catalytic α-fluoroallenoate synthesis via N-heterocyclic carbene-catalyzed fluorination reaction of alkynals[1].
Homogeneous gold catalysis become more and more attractive in modern organometallic chemistry.Rearrangement of propargylic esters by Au(Ⅰ)-complexes is a significant reaction.
Although some previous theoretical investigations of atmospheric reactions have produced rate constants in good agreement with experimental results,1,2 these theoretical results may be unreliable for
There is a continued interest in developing a better understanding of the oxidation of the cycloalkanes and alkylcyclohexanes because of their high concentrations in practical fuels.
A comprehensive theoretical study on the role of water clusters((H2O)n,n=3-5)in the reaction of CH2OO with water vapour is done at the CCSD(T)//M06-2X/6-311+G(2df,2p)level of theory.
The reactions of sixteen reaction systems of four hydroxyl-substituted alkylperoxy(HORO2)radicals with four Criegee intermediate(SCI)have been investigated.The addition of HORO2 radical terminal oxyge