Li Ran, Sui Huimin, Liu Peipie, Chen Lei, Cheng Jianbo, Zhao Bing
State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, China.
The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2015 Feb 5;136 Pt C:1642-8. doi: 10.1016/j.saa.2014.10.059. Epub 2014 Oct 24.
In this paper, ninhydrin was designed as a model molecule for theoretical and experimental studies of the molecule structure. Density functional theory (DFT) calculations have been performed to predict the IR and Raman spectra for the molecule. In addition, Fourier transform infrared (FTIR) and Raman spectra of the compound have been obtained experimentally. Based on the modeling results obtained at the B3LYP/6-311++G** level, all FTIR and Raman bands of the compound obtained experimentally were assigned. Our calculated vibrational frequencies are in good agreement with the experimental values. The molecular electrostatic potential surface calculation was performed and the result suggested that the ninhydrin had two potential hydrogen bond donors and four potential hydrogen bond acceptors. HOMO-LUMO gap was also obtained theoretically at B3LYP/6-311++G** level.
本文中，茚三酮被设计为用于分子结构理论和实验研究的模型分子。已进行密度泛函理论（DFT）计算以预测该分子的红外和拉曼光谱。此外，通过实验获得了该化合物的傅里叶变换红外（FTIR）光谱和拉曼光谱。基于在B3LYP/6-311++G水平获得的建模结果，对实验得到的该化合物的所有FTIR和拉曼谱带进行了归属。我们计算得到的振动频率与实验值吻合良好。进行了分子静电势表面计算，结果表明茚三酮有两个潜在的氢键供体和四个潜在的氢键受体。还在B3LYP/6-311++G水平理论上获得了最高占据分子轨道-最低未占据分子轨道（HOMO-LUMO）能隙。
