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The alkynylation of nitrones catalyzed by chiral zinc(II)-complexes was studied by means of the density functional theory (DFT). All the intermediates and transition states were optimized completely at B3LYP/6-31G(d,p) level. Calculation results confirm that this alkynylation of nitrones was endothermic and the total absorbed energy was about 14 kJ/mol. The formation of the M5 complexes was the rate-determining...
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