期刊
JOURNAL OF RAMAN SPECTROSCOPY
卷 43, 期 10, 页码 1515-1522出版社
WILEY-BLACKWELL
DOI: 10.1002/jrs.4071
关键词
triglyceride; polymorph; DFT; Raman spectroscopy; infrared spectroscopy
类别
资金
- European Union [POIG.01.01.02-00-069/09]
- PL-Grid Infrastructure and Academic Computer Center Cyfronet in Krakow (Poland)
In the light of application of vibrational spectroscopy in medical diagnosis, it is necessary to have a tool to distinguish between different lipids that may be present in biochemical samples such as cells and tissues. One of the most common lipids in the human body are triglycerides. Therefore, the aim of this work was to investigate the model triglyceride, namely tripalmitin in order to find the differences between the vibrational signatures of its polymorphs and interpret them with the help of quantum-chemical computations. Although monomeric models are not sufficient to reproduce polymorphs structure, analysis of these models is very helpful in understanding of relations between the structure and changes in vibrational spectra. Copyright (c) 2012 John Wiley & Sons, Ltd.
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