Quantum chemical studies of mechanisms of organic reactions: VI. Reaction of ethane-1,2-dithiol with vinylidene chloride


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A theoretical mechanism has been proposed for the reaction of vinylidene chloride with ethane-1,2-dithiol in the system hydrazine hydrate–potassium hydroxide on the basis of DFT quantum chemical calculations at the B3LYP/6-311++G(d,p) level of theory. The reaction includes two consecutive stages: dehydrochlorination of vinylidene chloride to chloroacetylene and nucleophilic addition of one thiol group of ethane-1,2-dithiol to the β-carbon atom of chloroacetylene, followed by closure of 2,3-dihydro-1,4-dithiine ring via nucleophilic substitution of chlorine by sulfur atom of the second thiol group.

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E. Chirkina

Favorskii Irkutsk Institute of Chemistry, Siberian Branch

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Email: chirkina_ea@mail.ru
俄罗斯联邦, ul. Favorskogo 1, Irkutsk, 664033

E. Levanova

Favorskii Irkutsk Institute of Chemistry, Siberian Branch

Email: chirkina_ea@mail.ru
俄罗斯联邦, ul. Favorskogo 1, Irkutsk, 664033

L. Krivdin

Favorskii Irkutsk Institute of Chemistry, Siberian Branch

Email: chirkina_ea@mail.ru
俄罗斯联邦, ul. Favorskogo 1, Irkutsk, 664033

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