We present a systematic theoretical investigation of visible light-mediated homogeneous gold-catalyzed 1,2-difunctionlization of alkynes using density functional theory.
Stable carbocations such as tritylium ions have been widely explored as organic Lewis acids catalysts and reagents in organic synthesis.[1] However,to achieve asymmetric carbocation catalysis remains
The fission of singlet to triplet in acene has been expected to elevate the quantum efficiency of organic solar cells.However,controversies also exist on the energies of singlet and triplet states in
To illustrate the formation mechanism of normal and abnormal N-heterocyclic carbene-carbon dioxide adducts(NHC-CO2 and aNHC-CO2),we implement DFT calculations on the reactions of imidazolium-based ion
Density functional theory calculations were performed on Rh(Ⅲ)-catalyzed synthesis of indolines from arylnitrones and alkynes,which provides an efficient method integrating C–H activation with O-atom
Recently,Liu et al(Chem.Sci.2015,6,2297-2301.)reported a green and novel approach to synthesizing α-hydroxy ketones from the hydration of propargylic alcohols in several ionic liquids under atmospheri
Understanding the catalytic cleavage mechanism of the β–O–4 bond of lignin is of crucial importance for developing efficient depolymerization strategies of lignin.