Reactions of heterocumulenes with organometallic reagents: XIII. Quantum-chemical study on the mechanisms of syn -( Z )/ anti -( E )-isomerization of methyl 2-methoxy- N -methylbuta-2,3-dienimidothioate |
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Authors: | V A Shagun and N A Nedolya |
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Institution: | (1) Favorskii Irkutsk Institute of Chemistry, Siberian Division, Russian Academy of Sciences, ul. Favorskogo 1, Irkutsk, 664033, Russia |
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Abstract: | Mechanisms of syn-(Z)/anti-(E) isomerization of methyl 2-methoxy-N-methylbuta-2,3-dienimidothioate, including rotational, inversion, promoted by N-protonation, and nucleophile-catalyzed, were
studied by quantum-chemical methods, and the corresponding thermodynamic and kinetic parameters were calculated. The most
probable mechanisms of isomerization of buta-2,3-dienimidothioates were found to be inversion (E
a = 74.4 kJ/mol) and nucleophile-catalyzed (E
a = 61.6 kJ/mol).
Original Russian Text ? V.A. Shagun, N.A. Nedolya, 2007, published in Zhurnal Organicheskoi Khimii, 2007, Vol. 43, No. 11,
pp. 1591–1600.
For communication XII, see 1]. |
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Keywords: | |
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