Key Laboratory of Surface & Interface Science of Polymer Materials of Zhejiang Province, College of Life Sciences, Zhejiang Sci-Tech University, Hangzhou 310018, China.
Hangzhou Institute of Advanced Studies, Zhejiang Normal University, 1108 Gengwen Road, Hangzhou 311231, Zhejiang, PR China.
Spectrochim Acta A Mol Biomol Spectrosc. 2022 Nov 15;281:121593. doi: 10.1016/j.saa.2022.121593. Epub 2022 Jul 9.
The vibration band of the ring stretching (ν), the fundamental ring breathing (ν) and the Fermi resonance band of carbonyl stretching mixing with the overtone of the ring breathing (ν 2ν) have been investigated in solid ethylene carbonate (EC) and EC/CHCN and EC/CHCl binary mixture. Dimer structure with aggregation-induced spectral splitting model (AIS) was applied to calculate the vibration spectra using the B3LYP-D3/6-311+G (d,p) procedure. The noncoincidence effect (NCE) and concentration induced frequency shifts of the ν and ν could be well explained by AIS model based on the dimer structure. Four bands were observed with two in the isotropic and two in the anisotropic Raman spectra and their NCE value decreased with the decrease of EC volume fraction in the binary mixture, and finally disappeared. NCE value and the Fermi resonance constants of EC at different concentrations were calculated from the experimental data.
已研究了固态碳酸亚乙酯（EC）和 EC/CHCN 和 EC/CHCl 二元混合物中，环伸缩（ν）的振动带、基本环呼吸（ν）和羰基伸缩与环呼吸倍频混合的费米共振带。采用二聚体结构与聚集诱导光谱分裂模型（AIS），使用 B3LYP-D3/6-311+G（d，p）程序计算振动光谱。基于二聚体结构的 AIS 模型可以很好地解释ν和ν的非一致性效应（NCE）和浓度诱导频率位移。在各向同性和各向异性拉曼光谱中观察到四个带，它们的 NCE 值随二元混合物中 EC 体积分数的减小而减小，最终消失。从实验数据计算了不同浓度下 EC 的 NCE 值和费米共振常数。
