What happens without nickel? Cyclization reactions of ethylene with ethanedithial and related molecules,Journal of Computational Chemistry

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What happens without nickel? Cyclization reactions of ethylene with ethanedithial and related molecules
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2017-12-22 , DOI: 10.1002/jcc.25142
Mohamed F. Shibl ₁ , Salvador Moncho ₂ , Edward N. Brothers ₂

Affiliation

We present a computational study of the mechanism of the formation of 6‐member heterocycles through the binding of ethylene to oxaldehyde, ethanedithial, and 2‐thioxoacetaldehyde. This process is related to the olefin separation technology by metal dithiolenes and dioxolenes, being the formation of those heterocycles the main decomposition route. We also present a benchmark of 26 density functionals (spanning hybrid, double‐hybrid, range‐separated, semilocal, and local functionals) related to CCSD(T)/CBS reference values. Both the cyclization reaction and the isomerization of the cyclic product are included in the benchmark. The best functional among those tested for these reactions is ωB97XD, and the effect of the basis set is also investigated for it. © 2017 Wiley Periodicals, Inc.

中文翻译：

没有镍会怎样？乙烯与乙二硫醛及相关分子的环化反应

我们对通过乙烯与乙二醛、乙二硫醛和 2-硫代乙醛结合形成 6 元杂环的机制进行了计算研究。该工艺与金属二硫烯和二氧杂环戊烯的烯烃分离技术有关，这些杂环的形成是主要的分解路线。我们还提出了与 CCSD(T)/CBS 参考值相关的 26 个密度泛函（跨越混合、双混合、范围分离、半局部和局部泛函）的基准。环化反应和环状产物的异构化均包含在基准中。这些反应测试中最好的泛函是 ωB97XD，并且还研究了基组的影响。© 2017 威利期刊公司。

更新日期：2017-12-22

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