Faculty of Life Sciences, University of Copenhagen, Rolighedsvej 23, DK-1958 Frederiksberg C, Denmark.
J Phys Chem B. 2010 Sep 16;114(36):11703-8. doi: 10.1021/jp104213z.
The continuing developments of electronic structure methods may provide insight into the vibrational spectroscopy of polysaccharides, which was not accessible to older works on this subject. The present work shows for the first time how main features of cellulose infrared spectra can be predicted and assigned using simple single chain models of cellulose combined with density functional theory prediction of their vibrational properties. The results provide a more informed basis for assigning cellulose IR bands and may resolve some of the challenges associated with the molecular origin of "marker" bands, which are commonly used to measure properties such as crystallinity or crystalline forms. The theoretical approach can be seen as a first-order approximation, which can be further improved.
电子结构方法的不断发展可能为多糖的振动光谱提供新的见解，这是以前关于这个主题的研究无法实现的。本工作首次展示了如何使用简单的纤维素单链模型结合其振动特性的密度泛函理论预测来预测和分配纤维素红外光谱的主要特征。结果为分配纤维素 IR 带提供了更有根据的基础，并可能解决与“标记”带的分子起源相关的一些挑战，这些带通常用于测量结晶度或晶型等性质。该理论方法可以看作是一种一阶近似，可以进一步改进。
