Experimental measurement for the binding energy of hydrogen-bonds (HBs) has long been an attractive and challenging topic in chemistry and biochemistry. In the present study, the binding energy of OH···O HBs can be determined by ¹H NMR technique using a set of model biomass-derived hydroxyl compounds, including furfuryl alcohol, isosorbide, tetrahydrofurfuryl alcohol, and (S)-3-hydroxytetrahydrofuran. By performing concentration- and temperature-variation experiments, we put forward a modified Arrhenius-type equation, in which the compensated natural logarithm of the chemical shift (ln δ + Δ_δ) is linearly correlated with 1/T. HBs energies can be directly determined by the slope of the plot, and are substantiated by density functional theory (DFT) theoretical calculations. This study provides a reliable method to measure the binding energy of OH···O HBs in hydroxyl-containing biomass-derived feedstocks.

中文翻译：

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对生物质衍生的羟基化合物氢键结合能的理解和测量

氢键（HBs）结合能的实验测量长期以来一直是化学和生物化学领域中一个有吸引力且具有挑战性的主题。在本研究中，可以使用一组模型生物质衍生的羟基化合物（包括糠醇，异山梨醇，四氢糠醇和（S）-3-）通过¹ H NMR技术确定OH··O HBs的结合能羟基四氢呋喃。通过执行浓度和温度的变化的实验中，我们提出了一种改性的Arrhenius型方程，其中，所述补偿的化学位移的自然对数（LNδ+Δ _δ）与1 /线性相关Ť。HBs能量可直接由曲线的斜率确定，并由密度泛函理论（DFT）理论计算证实。这项研究提供了一种可靠的方法来测量含羟基的生物质原料中OH···O HBs的结合能。