Reaction Mechanism of CO2 and Styrene Oxide Catalyzed by Ionic Liquids: A Combined DFT Calculation and Experimental Study.,The Journal of Physical Chemistry A

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Reaction Mechanism of CO2 and Styrene Oxide Catalyzed by Ionic Liquids: A Combined DFT Calculation and Experimental Study.
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-09-08 , DOI: 10.1021/acs.jpca.0c04662
Jinyin Zha ₁ , Tong Ding ₂ , Jian Chen ₁ , Rong Wang ₂ , Guohua Gao ₂ , Fei Xia _{1,

3}

Affiliation

Bioactive compound 3-aryl-2-oxazolidinone could be synthesized by a green method mixing carbon dioxide, aniline, and ethylene oxide. Our group previously proposed a parallel mechanism for this conversion catalyzed by ionic liquids. Recently, a new study on a similar reaction system of styrene oxide, carbon dioxide, and aniline under the catalysis of K₃PO₄ gave a different serial mechanism. In order to explore the mechanism of reaction, we conducted a combined theoretical and experimental study on a one-pot conversion of styrene oxide, carbon dioxide, and aniline. In experiments, two isomer products, 3,5-diphenyl-l,3-oxazolidin-2-one and 3,4-diphenyl-l,3-oxazolidin-2-one, were observed. The computational results show that the parallel mechanism is more favored in thermodynamics and in kinetics due to the instability of isocyanate and hardness of its generation. Hence, we believe the previous parallel mechanism is more reasonable under our catalysts and conditions.

中文翻译：

离子液体催化CO2与苯乙烯氧化物的反应机理：DFT计算与实验研究相结合。

可以通过混合二氧化碳，苯胺和环氧乙烷的绿色方法合成生物活性化合物3-芳基-2-恶唑烷酮。我们小组先前提出了一种通过离子液体催化的这种转化的平行机理。最近，对K ₃ PO ₄催化下的氧化苯乙烯，二氧化碳和苯胺的类似反应体系的新研究给出了不同的串行机制。为了探索反应的机理，我们对苯乙烯氧化物，二氧化碳和苯胺的一锅法转化进行了理论和实验相结合的研究。在实验中，观察到两种异构体产物，3，5-二苯基-1，3-恶唑烷-2-酮和3，4-二苯基-1，3-恶唑烷-2-酮。计算结果表明，由于异氰酸酯的不稳定性及其生成的硬度，该平行机理在热力学和动力学方面更受青睐。因此，我们认为，在我们的催化剂和条件下，先前的平行机制更为合理。

更新日期：2020-10-02

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