糖衍生腈氧化物与反式-乙基肉桂酸酯之间的 1,3-二极环加成反应的区域和非对映选择性:DFT 和 QTAIM 分析

IF 1.9 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Oumayma Abdessadak, Mohammed Aziz Ajana, Tahar Lakhlifi, Mohammed Bouachrine
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引用次数: 0

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本文章由计算机程序翻译,如有差异,请以英文原文为准。

Regio- and Diastereoselectivity of 1,3-dipolar Cycloaddition Reaction Between Sugar-Derived Nitrile Oxides and trans-Ethylcinnamate: DFT and QTAIM Analysis

Regio- and Diastereoselectivity of 1,3-dipolar Cycloaddition Reaction Between Sugar-Derived Nitrile Oxides and trans-Ethylcinnamate: DFT and QTAIM Analysis

Various aspects of the 1,3-dipolar cycloaddition between sugar-derived nitrile oxides and trans-ethylcinnamate were analyzed using density functional theory. Frontier molecular orbitals reveal that the reaction follows normal electron demand, further supported by reactivity indices. Methyl cation/anion affinity was employed to demonstrate electron displacement. Topological parameters were analyzed at critical bond points, and non-covalent interaction gradient isosurfaces were used to analyze the nature of the newly forming α-bonds at transition state. Activation energy results align with experimental observations, demonstrating that the reaction is perfectly regioselective. However, electron density findings favor the opposite addition.

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来源期刊
ChemistrySelect
ChemistrySelect Chemistry-General Chemistry
CiteScore
3.30
自引率
4.80%
发文量
1809
审稿时长
1.6 months
期刊介绍: ChemistrySelect is the latest journal from ChemPubSoc Europe and Wiley-VCH. It offers researchers a quality society-owned journal in which to publish their work in all areas of chemistry. Manuscripts are evaluated by active researchers to ensure they add meaningfully to the scientific literature, and those accepted are processed quickly to ensure rapid online publication.
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