【摘 要】
：
DFT investigations are carried out to improve the domino cyclization between gem-dialkylthio vinylallenes and benzylamine.Economic reaction approaches were explored,namely,this reaction can occur unde
【机 构】
：
Faculty of Chemistry,Northeast Normal University,Changchun 130024,China
论文部分内容阅读
DFT investigations are carried out to improve the domino cyclization between gem-dialkylthio vinylallenes and benzylamine.Economic reaction approaches were explored,namely,this reaction can occur under organic solvent-free conditions either catalyzed by trace water or self-catalyzed by BnNH2.Three types of reactions(DMSO-assisted,trace water-catalyzed,and self-catalyzed by BnNH2)shared the same reaction mechanism with the nucleophilic attack of BnNH2 to the allenic carbon of thioamide intermediate Re.For trace water-catalyzed reaction another mechanism was also found that is the BnNH2 attacks the carbonyl carbon of the conformational isomer of Re.Among the investigated mechanisms,the trace water-catalyzed one is suggested to be the most efficient and convenient synthetic method for pyrroles.Our calculated results were further confirmed by the experimental observation,which opens a new strategy for the synthesis of pyrroles.
其他文献
Despite the classical molecular dynamics(MD)simulation has been widely applied to simulate various systems in chemistry and biology,it is always incapable for reproducing chemical reactions.A reactive
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
Polyoxymethylene dimethyl ethers(PODE)with the formula CH3O(CH2O)nCH3,when n= 3-8,have been considered as the potential diesel additive owing to their highperformance in improving the thermal efficien
(2-hydroxypropyl-4-nitrophenyl phosphate)catalyzed by mononuclear zinc-containing complexes are investigated in the paper via a theoretical approach.The general-base-catalyzed(GBC)mechanism and the sp
The photoinduced processes of phytochromes received great research interests for their important biological functions.Phytochromobilin(PΦB),one of the most important phytochrome chromophores,was selec
Selective oxidation of alcohols to aldehydes is one of the most fundamental transformations in both laboratory and industrial chemistry.1 Au-Pd bimetallic catalysts exhibit superior efficiency and sel
The mechanism of Ru(salen)-mediated (salen = 1,2-cyclohexanediamino- N,N-bis(3,5-di-tertbutylsalicylidene))cyclopropanation reaction of styrene with ethyl diazoacetate (EDA) is exploredwith density fu
Step sites over terrace sites have been suggested to be the active sites in many catalytic reactions particularly bond-breaking of diatomic molecules.Aiming to provide further insight into the role of
Linear scaling relations of free energies have proved to be one of powerful concepts in metal and oxide catalysis.Here we attempt to extend it to zeolite catalysis by taking olefins methylation in MTH
Transition state theory is one of the most fundamental theories of chemical reaction dynamics,which plays a very important role in understanding chemical reaction mechanism.However,in 2004,the study o