We developed a set of conformationally locked molecules each of which makes a single CH⋯O H-bond/short contact and has different electron density at the acceptor oxygen atom. The downfield shift of the ¹H NMR signals due to the hydrogen involved in the CH⋯O H-bond varied from 0.93–1.6 ppm, and the magnitude of Δδ is in correlation with the hybridization state of the acceptor oxygen and with the CH⋯O H-bond strengths quantified using a computational method.

中文翻译：

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模拟分子以对CH = O氢键进行分类†

我们开发了一组构象锁定分子，每个分子均形成单个CH = O H键/短接触，并且在受体氧原子上具有不同的电子密度。所述的低磁场移位^1个1 H NMR信号，由于涉及在CH⋯øH-键从0.93-1.6 ppm的变化的氢气，和Δ的大小δ是在相关性与受体氧的杂化状态，并与CH HO H键强度使用计算方法进行了量化。