Reactions of acetylenes with substituted 2H-thiopyran-2-thiones and their isoelectronic analogues: difficult choice of optimal route

IF 2.1 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Sulfur Chemistry Pub Date : 2025-05-04 DOI:10.1080/17415993.2025.2477251

Konstantin F. Suzdalev , Mikhail E. Kletskii , Anton V. Lisovin , Oleg N. Burov , Ekaterina A. Lysenko

引用次数: 0

Abstract

The potential energy surfaces (PESs) for a number of reactions between substituted acetylenes and substituted 2H-thiopyran-2-thiones, as well as their isoelectronic analogues were studied by PCM/DFT/B3LYP/6-311++G(d,p) quantum chemical calculations. Theoretical studies have revealed the similarity of the PESs, which differ from each other only in their energetic characteristics. Similar reaction channels on these surfaces lead to different products through six similar minimum-energy pathways (MEPs). In the case of an excess of acetylene, the formation of 4-thiophene-substituted thiopyran derivatives is energetically preferred.

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乙炔与取代的2h -硫代吡喃-2-硫酮及其等电子类似物的反应：最佳路线的艰难选择

采用PCM/DFT/B3LYP/6-311++G（d,p）量子化学计算方法研究了取代乙炔与取代2h -硫代吡喃-2-硫酮及其等电子类似物之间反应的势能面。理论研究揭示了PESs的相似性，它们之间的区别只是在能量特征上。这些表面上相似的反应通道通过6个相似的最小能量途径（MEPs）生成不同的产物。在乙炔过量的情况下，形成4-噻吩取代的硫吡喃衍生物在能量上是优选的。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Sulfur Chemistry CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

4.10

自引率

9.10%

发文量

审稿时长

6-12 weeks

期刊介绍： The Journal of Sulfur Chemistry is an international journal for the dissemination of scientific results in the rapidly expanding realm of sulfur chemistry. The journal publishes high quality reviews, full papers and communications in the following areas: organic and inorganic chemistry, industrial chemistry, materials and polymer chemistry, biological chemistry and interdisciplinary studies directly related to sulfur science. Papers outlining theoretical, physical, mechanistic or synthetic studies pertaining to sulfur chemistry are welcome. Hence the target audience is made up of academic and industrial chemists with peripheral or focused interests in sulfur chemistry. Manuscripts that truly define the aims of the journal include, but are not limited to, those that offer: a) innovative use of sulfur reagents; b) new synthetic approaches to sulfur-containing biomolecules, materials or organic and organometallic compounds; c) theoretical and physical studies that facilitate the understanding of sulfur structure, bonding or reactivity; d) catalytic, selective, synthetically useful or noteworthy transformations of sulfur containing molecules; e) industrial applications of sulfur chemistry; f) unique sulfur atom or molecule involvement in interfacial phenomena; g) descriptions of solid phase or combinatorial methods involving sulfur containing substrates. Submissions pertaining to related atoms such as selenium and tellurium are also welcome. Articles offering routine heterocycle formation through established reactions of sulfur containing substrates are outside the scope of the journal.