液态β-苯乙胺拉曼光谱和密度泛函理论计算  

Raman Spectra of Liquid β-Phenylethylamine and Density Functional Theory Calculations

作　　者：谢敏[1] 胡勇军[1] 谷怀民[1] 

机构地区：[1]华南师范大学生物光子学研究院激光生命科学研究所暨激光生命科学教育部重点实验室,广东广州510631

出　　处：《中国激光》2011年第2期244-248,共5页Chinese Journal of Lasers

基　　金：国家自然科学基金(20973067);广东省自然科学基金(7005823)资助课题

摘　　要：β-苯乙胺(C6H6-CH2-CH2-NH2)是生物体内最简单的一种神经递质分子。应用拉曼光谱实验方法并结合密度泛函理论(DFT)计算对液态中苯乙胺可能存在的构象进行了探讨。根据理论计算结果,对常温下液态苯乙胺拉曼图谱进行了初步归属。对实验所得拉曼图谱与模拟所得各构象的拉曼图谱进行对比,结果表明在常温下6种构象均可能存在于液态苯乙胺中。同时,测量了不同温度下液态苯乙胺的拉曼光谱,结果说明常温下液态苯乙胺反式构象更稳定,这可能是由于液态苯乙胺形成了分子间氢键。β-phenylethylamine（C6H6-CH2-CH2-NH2,PEA） is one of the simplest neurotransmitters in biological systems.In this paper,conformations of liquid PEA have been explored by mean of Raman spectroscopic and density functional theory（DFT） calculations.The Raman bands of PEA were roughly assigned by the assistance of previous studies and the theoretical predictions.We compare the experimental Raman spectra（at room temperature） and theoretical Raman spectra of all conformers of PEA.The results indicate that six conformers could coexist in the liquid PEA.The temperature dependence Raman spectra of liquid PEA was recorded.The results imply that the anti-conformer was more favorable than the gauche conformer in the liquid PEA at room temperature,which may due to the intermolecular hydrogen bond formed in the anti-conformers.

关 键 词：拉曼光谱 构象 密度泛函理论计算 β-苯乙胺 凝聚相 

分 类 号：O436[机械工程—光学工程]