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

doi:10.1021/acs.jpca.7b10637

	Understanding and Measurement for the Binding Energy of Hydrogen bonds of Biomass-Derived Hydroxyl Compounds
	Luo, Yang 1,2; Ma, Hong 1; Sun, Yuxia 1,2; Che, Penghua 1; Nie, Xin 1; Wang, Tianlong 1; Xu, Jie 1
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2018-01-25
卷号	122 期号:3 页码:843-848
ISSN号	1089-5639
DOI	10.1021/acs.jpca.7b10637
文献子类	Article
英文摘要	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 center dot center dot center dot O HBs can be determined by H-1 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 delta + Delta delta) 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 center dot center dot center dot O HBs in hydroxyl-containing biomass-derived feedstocks.
WOS关键词	CHEMICAL-SHIFTS ; BASIS-SET ; WATER ; DERIVATIVES ; CELLULOSE ; PROTEINS ; H-1-NMR
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000423653100011
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/168584]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Ma, Hong; Xu, Jie
作者单位	1.Chinese Acad Sci, Dalian Natl Lab Clean Energy, State Key Lab Catalysis, Dalian Inst Chem Phys, Dalian 116023, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Luo, Yang,Ma, Hong,Sun, Yuxia,et al. Understanding and Measurement for the Binding Energy of Hydrogen bonds of Biomass-Derived Hydroxyl Compounds[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2018,122(3):843-848.
APA	Luo, Yang.,Ma, Hong.,Sun, Yuxia.,Che, Penghua.,Nie, Xin.,...&Xu, Jie.(2018).Understanding and Measurement for the Binding Energy of Hydrogen bonds of Biomass-Derived Hydroxyl Compounds.JOURNAL OF PHYSICAL CHEMISTRY A,122(3),843-848.
MLA	Luo, Yang,et al."Understanding and Measurement for the Binding Energy of Hydrogen bonds of Biomass-Derived Hydroxyl Compounds".JOURNAL OF PHYSICAL CHEMISTRY A 122.3(2018):843-848.