3,5-二甲氧基苯甲醇振动光谱的研究  

Study on the Vibrational Spectra of 3,5-Dimethoxybenzyl Alcohol

作　　者：韩运侠[1] 师凌枫[2] 韩礼刚[1] 陶亚萍[1] 莫育俊[1,2] 

机构地区：[1]洛阳师范学院物理与电子信息学院,河南洛阳471022 [2]河南大学物理与电子学院,光学与光电子技术研究所,河南开封475004

出　　处：《光谱学与光谱分析》2010年第7期1802-1805,共4页Spectroscopy and Spectral Analysis

基　　金：国家自然科学基金项目(10674041,10274019);2007河南省科技计划项目(072300410330)资助

摘　　要：实验测量了3,5-二甲氧基苯甲醇(L1OH)分子的拉曼和红外光谱,运用密度泛函理论(DFT)采用B3LYP混合泛函和6-311G(d,p)基函数组,计算了该分子的平衡构型和振动频率。结果表明:理论计算出的振动频率值和实验观测值吻合得较好。同时采用简正振动分析方法得到了各振动频率的势能分布(PED),从而对L1OH分子的振动频率归属做出了全面指认。已有文献中还未见有对L1OH分子振动光谱研究的报道。3,5-dimethoxybenzyl alcohol （L1OH） is a kind of important pharmaceutical intermediate and it is also the starting material of a family of dendrimer LnOH （integer n means the layers of ＂branch＂）. A number of articles reported the structure and properties of the L1 OH. However, its molecular vibrational spectra have not been reported up to date. Study of vibrational spectra on L1 OH at the molecular level can provide new information, which is significant for the in-depth study of related molecules of drug and the dendrimer. Recent studies indicated a morphology effect on the light-harvesting functions of dendritic macromolecules. In the present report, the P, aman and FTIR spectra of 3,5-dimethoxybenzyl alcohol were measured experimentally. And the density functional theory （DFT） method （B3LYP/6 311G（d, p）） were used to calculate the equilibrium geometry and vibration frequencies of I-1 OH. The results showed that the calculated frequencies agree well with the experimental ones. Potential energy distribution of each frequency was worked out by normal mode analysis. Thereafter the authors got a detail assignment of the vibrational frequencies for L1 OH for the first time. Also, the results showed that the DFT is really a useful method in the study of molecular vibrational spectra.

关 键 词：3 5-二甲氧基苯甲醇 振动光谱 DFT 树枝状分子 

分 类 号：O657.3[理学—分析化学]