Zhenfeng Shang

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The mechanism of the rhodium-catalyzed cascade oxidative annulation of benzoylacetonitrile with alkynes is investigated using density functional theory calculations. The result shows that the reaction undergoes a stepwise annulation process, wherein the 1-naphthol acts as an intermediate. The first-step annulation involves the sp(3) C-H bond cleavage, sp(2)(More)
Study on the patterns of successive BN pair substitution in C50 fullerene and the chemical and electronic properties of these substitutionally doped heterofullerenes has been carried out with semiempirical (AM1 and MNDO) and density functional (B3LYP/3-21G) theories. The BN units prefer to stay together following "single bond", "hexagon filling", and(More)
A systematic investigation of all possible isomers of fullerene derivatives C50X2 (X = H, F, Cl, Br, OH) has been performed using the semiempirical AM1 method. The equilibrium geometrical structures, heats of formation, HOMO-LUMO energy gaps, ionization potentials, electronic affinities, strain and aromaticity have been studied. The results indicate that(More)
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