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Understanding and Measurement for the Binding Energy of Hydrogen Bonds of Biomass-Derived Hydroxyl Compounds

Understanding and Measurement for the Binding Energy of Hydrogen Bonds of Biomass-Derived Hydroxyl Compounds

Yang Luo, Hong Ma, Yuxia Sun, Penghua Che, Xin Nie, Tianlong Wang, Jie Xu

J Phys Chem A. 2018 Jan 25;122(3):843-848.

PMID: 29281283

Abstract:

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 + Δδ) 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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP86087232	(S)-(+)-3-Hydroxytetrahydrofuran		86087-23-2	Price

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