L-天冬酰胺及其一水合物的太赫兹光谱研究  

Terahertz study of L-asparagine and its monohydrate

作　　者：杨静琦[1,2] 李绍限 赵红卫[2] 张建兵[2] 杨娜[2] 荆丹丹[2] 王晨阳[2] 韩家广 

机构地区：[1]天津大学太赫兹波研究中心,天津大学精密仪器与光电子工程学院,光电信息技术教育部重点实验室,天津300072 [2]中国科学院上海应用物理研究所,上海201800

出　　处：《物理学报》2014年第13期97-103,共7页Acta Physica Sinica

基　　金：中国科学院知识创新工程重要方向性项目;国家重点基础研究发展计划(973计划)(批准号:2014CB3398,2010CB832903);国家自然科学基金(批准号:10675157)资助的课题~~

摘　　要：本文利用太赫兹时域光谱技术测量了室温条件下无水L-天冬酰胺与L-天冬酰胺一水合物的光谱特征,发现二者存在显著的差异,并利用太赫兹时域光谱技术实时检测L-天冬酰胺一水合物受热脱水的动态过程.结果表明太赫兹波对晶体结构变化、含结晶水状况以及分子间弱相互作用敏感.结合差示扫描量热法与热重分析联用、傅里叶变换红外光谱、粉末X射线衍射等多种技术分别从热学性质、分子振动等方面进行了表征,进一步确认了太赫兹实验结果的可靠性.采用基于密度泛函理论(DFT)的第一性原理平面波赝势方法,结合广义梯度近似(GGA)下的PBE交换-关联泛函,对L-天冬酰胺一水合物进行模拟计算,对实验所得太赫兹光谱与分子结构以及相互作用间的关系进行了讨论分析.Low-frequency collective vibrational modes of biomolecules which often lie in terahertz （THz） band, make the ter-ahertz time-domain spectroscopy （THz-TDS） an important technique for molecular identification and medicine quality inspection. Distinctive THz spectra between L-asparagine and its monohydrate were observed and the dehydration pro-cess of L-asparagine monohydrate was tracked by THz-TDS. Experiments indicate that THz wave is sensitive to phase transitions in crystals, dehydration process, and weak molecular interactions. Multi-techniques including differential scanning calorimetry and thermogravimetry, Fourier transform infrared spectroscopy, and powder X-ray diffraction are performed to investigate the thermodynamic properties, intermolecular and intramolecular vibrations, and molecular packing patterns of L-asparagine and its monohydrate. These measurements support the reliability of THz spectroscopy. To simulate and analyse the vibration modes of L-asparagine monohydrate, density functional theory calculations are per-formed using a Perdew Burke and Ernzerhof generalized gradient approach;the results agree well with the experimental observations.

关 键 词：L-天冬酰胺 太赫兹时域光谱 特征吸收 结晶水 

分 类 号：O433[机械工程—光学工程]