饱和一元醇类分子拉曼光谱振动峰的归属研究

Vibrational Assignment Analysis of Raman Spectra of Fatty Alcohols

选用B3LYP/6-31G(d)优化并计算了31种饱和一元醇类分子的拉曼光谱,以甲醇为例,考察了理论计算结果的准确性,分析了碳原子数小于7的直链饱和一元醇拉曼光谱振动峰的归属。研究结果显示,B3LYP/6-31G(d)用于饱和一元醇类分子拉曼光谱振动的模拟计算较为准确,通过饱和一元醇拉曼光谱振动峰归属分析,确认C—O伸缩振动引起的振动峰可作为饱和一元醇类分子拉曼光谱的特征峰;进一步研究还发现,饱和一元醇类分子拉曼光谱的特征峰与其极化率、热力学、能量等主要参数具有显著的相关性(sig.为0.015),为同系物的拉曼光谱研究提供了一定的参考价值。

In the present research,Raman spectra of 31 fatty alcohols were calculated by B3LYP/6-31G（d） and verified by taking methanol for example.The study results indicate that B3LYP/6-31G（d） is an effective approach for the fatty alcohols Raman spectra calculated.The vibrational assignment and Raman spectra features of 6 unbranched alcohols were discussed and the vibrating peaks derived from stretching vibration by C—O were chosen as the research target selection,and the multiple principal component regression models were established and validated with the parameters including polarizability,thermodynamic and energy parameters of the above unbranched alcohols.There exists significant correlation between the vibrating peaks derived from stretching vibration by C—O of fatty alcohols and the parameters（sig.=0.015）.This study will benefit the Raman spectra research of homologs.