聚合物
醋酸乙烯酯
离域电子
红外光谱学
谱线
缩放比例
无定形固体
材料科学
红外线的
氘
分子物理学
高分子
甲基丙烯酸甲酯
分析化学(期刊)
高分子化学
化学物理
化学
光学
结晶学
原子物理学
聚合
物理
有机化学
复合材料
数学
量子力学
生物化学
共聚物
几何学
作者
Piotr Borowski,Sylwia Pasieczna-Patkowska,Mariusz Barczak,Karol Pilorz
摘要
The simple procedure of calculating the infrared spectra of polymers is presented. It is based on selecting the relevant, medium-size representative fragments of a polymer, for which the vibrational frequencies are computed within the harmonic approximation, in conjunction with the multiparameter scaling techniques. Scaling is necessary to predict the reliable fundamentals, which, along with the calculated intensities and properly chosen band widths, reproduce the observed band shapes with high accuracy. Applications to the three polymers: poly(methyl methacrylate), poly(vinyl acetate), and poly(isopropenyl acetate) are presented. The simulated spectra are in good agreement with the experiment. The assignment of bands is reported. The obtained results indicate strong delocalization of the vibrational modes within polymers, which is in accord with the most recent experimental finding [Macromolecules2008, 41, 2494–2501]. Good agreement between the observed and the calculated spectra of deuterated PMMA confirms the correctness of our approach. The preliminary results obtained for the highly irregular macromolecular compound (vinyl-functionalized silica) are also shown.
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