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Heterocumulenes reactions with organometallic reagents XXIII. Quantum-chemical study of structural transformations of (propargylsulfanyl)-substituted 2-Aza-1,3,5-triene treated with potassium tert-butoxide

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Abstract

Quantum-chemical B3LYP/6-31G(d,p) method was applied to the investigation of the formation of 4,5-dihydro-3H-azepine and/or 4,5-dihydro-1,3-thiazole structures from (propargylsulfanyl)-substituted 2-aza-1,3,5-triene at treatment with potassium tert-butoxide. According to the calculation the formation of 4,5-dihydro-1,3-thiazole ring prevailed.

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Authors and Affiliations

  1. Favorskii Irkutsk Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, ul. Favorskogo 1, Irkutsk, 664033, Russia

    V. A. Shagun & N. A. Nedolya

Authors
  1. V. A. Shagun
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  2. N. A. Nedolya
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Correspondence to V. A. Shagun.

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Original Russian Text © V.A. Shagun, N.A. Nedolya, 2015, published in Zhurnal Organicheskoi Khimii, 2015, Vol. 51, No. 8, pp. 1123–1131.

For communication XXII, see [1].

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Shagun, V.A., Nedolya, N.A. Heterocumulenes reactions with organometallic reagents XXIII. Quantum-chemical study of structural transformations of (propargylsulfanyl)-substituted 2-Aza-1,3,5-triene treated with potassium tert-butoxide. Russ J Org Chem 51, 1101–1110 (2015). https://doi.org/10.1134/S1070428015080072

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  • DOI: https://doi.org/10.1134/S1070428015080072

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