A mechanism of the interaction of benzoylacetylene with dithio- and diselenomalonamides has been proposed on the basis of quantum-chemical calculations in the framework of the density functional theory using the B3LYP/6–311++ G(d,p) basis set taking into account solvent effects (AcOH) within the polarizable continuum model, PCM, with inclusion of the HCl molecule in the calculated space. It is shown that the reaction involves two stages to afford heterocyclic compounds of the dithiine and diselenine type.

中文翻译：

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有机反应机理的量子化学研究。九。苯甲酰基乙炔与二硫代和二硒代烯丙酰胺的相互作用

在量子化学计算的基础上，利用B3LYP / 6–311 ++ G（d，p）基集，在量子化学计算的基础上，提出了苯甲酰基乙炔与二硫代和二烯丙二酰胺的相互作用机理。在可极化连续体模型PCM中计算溶剂效应（AcOH），并在计算空间中包含HCl分子。结果表明，该反应涉及两个阶段，以得到二硫氨酸和二硒烯类型的杂环化合物。