Zhai Cuiping, Zhang Ping, Peng Peng, Hou Bingbing, Li Lina
Institute of Fine Chemical and Engineering, Henan Engineering Research Center of Resource & Energy Recovery from Waste, Henan University, Kaifeng 475004, China.
Institute of Fine Chemical and Engineering, Henan Engineering Research Center of Resource & Energy Recovery from Waste, Henan University, Kaifeng 475004, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2017 Sep 5;184:294-298. doi: 10.1016/j.saa.2017.05.020. Epub 2017 May 10.
The interactions between nicotinamide (NA) and HO were studied using UV-visible spectra (UV-Vis), cyclic voltammetry (CV), nuclear magnetic resonance (NMR), density functional theory (DFT) and atoms in molecules (AIM) analysis. According to the changes of the UV-Vis spectra and the oxidation and reduction potentials in cyclic voltammograms of NA in aqueous solution, it was found that hydrogen bonding occurred between NA and HO molecules. Quantum chemistry calculations and AIM analysis further confirmed the existence of hydrogen bonding between HO molecules and the amide group, the nitrogen atom, and hydrogen atoms on the pyridine ring of NA molecules. In addition, the NMR results demonstrated that the π-π stacking between NA pyridine rings could be formed at higher concentrations.
利用紫外可见光谱（UV-Vis）、循环伏安法（CV）、核磁共振（NMR）、密度泛函理论（DFT）和分子中的原子（AIM）分析研究了烟酰胺（NA）与羟基自由基（HO）之间的相互作用。根据水溶液中NA的紫外可见光谱变化以及循环伏安图中的氧化还原电位，发现NA与HO分子之间发生了氢键作用。量子化学计算和AIM分析进一步证实了HO分子与NA分子的酰胺基团、氮原子以及吡啶环上的氢原子之间存在氢键。此外，NMR结果表明，在较高浓度下，NA吡啶环之间可形成π-π堆积。
