期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 114, 期 36, 页码 11703-11708出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp104213z
关键词
-
The continuing developments of electronic structure methods may provide insight into the vibrational spectroscopy of polysachharides, 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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据