NMR Structure Elucidation in the Presence of Heteroatoms: An In-Class Activity,Journal of Chemical Education

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NMR Structure Elucidation in the Presence of Heteroatoms: An In-Class Activity
Journal of Chemical Education ( IF 2.5 ) Pub Date : 2020-01-08 , DOI: 10.1021/acs.jchemed.9b00730
Sara S. Rocks ₁ , Robert A. Stockland ₂

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In the undergraduate curriculum, the focus of NMR spectroscopy is predominately on molecules containing ¹H and ¹³C as the sole NMR-active nuclei. Teaching students about the impact of NMR-active heteronuclei such as ¹⁹F or ³¹P can be challenging to fit in the undergraduate curriculum, especially if NMR instrumentation and/or a range of compounds are not available. We present an activity to be conducted in class that exposes undergraduates to how heteronuclear NMR spectroscopy can be used to aid in structure elucidation when NMR-active heteroatoms are present. The purpose of the activity is both to expand student understanding of NMR applications as well as further their understanding of the underlying principles of NMR. The activity utilizes a comparative analysis of ¹H and ¹³C NMR spectra of a compound containing no NMR-active heteroatoms with a structurally analogous compound containing I > 0 heteroatoms. Students are tasked with predicting the impact of the heteroatom on the NMR spectrum, followed by the assignment of signals in the actual NMR spectra.

中文翻译：

杂原子存在下的NMR结构解析：类内活动。

在本科课程中，NMR光谱学的重点主要是包含¹ H和¹³ C作为唯一NMR活性核的分子。教学生有关¹⁹ F或³¹ F等NMR活性杂核的影响P可能很难适应本科课程，特别是在无法使用NMR仪器和/或一系列化合物的情况下。我们提出了一项在课堂上进行的活动，使大学生了解如何在存在NMR活性杂原子的情况下使用异核NMR光谱技术来帮助阐明结构。这项活动的目的既是为了扩大学生对NMR应用的理解，又是他们对NMR基本原理的进一步理解。该活性利用不含NMR活性杂原子的化合物与含有I的结构类似化合物的¹ H和¹³ C NMR光谱进行比较分析。> 0个杂原子。学生的任务是预测杂原子对NMR光谱的影响，然后在实际NMR光谱中分配信号。

更新日期：2020-01-08

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