期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 114, 期 23, 页码 8009-8021出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp1028239
关键词
-
资金
- Danish Council for Independent Research, Technology and Production Sciences (FTP)
Structural analysis of plant materials supports the growing interest in their use for chemicals, for example, biofuels. Lignin is a main polymer component formed from three phenolic precursors containing none, one or two OMe groups, i.e. H, G and S units, respectively. Raman spectroscopy offers structural information on lignin. This relies on correct assignment of observations to fundamental vibrations, and today this subject is not without controversy. The present work shows the strength of first principles assignment of lignin model bands. Raman spectra of three H, G, and S phenolic end group models are compared with density functional theory predictions of their vibrational properties. H, G, and S marker bands are found and related to specific vibrations. For the S unit, multiple OMe conformations exist that may all contribute to its Raman spectrum. Two ring deformation modes at similar to 1600 cm(-1) offer a potential route of gaining information on the microenvironment.
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