Li Jun-Ping, Zhou Guang-Ming, Zhang Li-Jun, Cheng Hong-Mei, Qin Hong-Ying
Guang Pu Xue Yu Guang Pu Fen Xi. 2014 Nov;34(11):2989-93.
Infrared spectroscopy (IR), the normal Raman spectroscopy (NRS) and the surface enhanced Raman spectroscopy (SERS) in new Ag/Cu nanomaterial of Rotundine were studied in the present paper. The IR and the NRS of Rotundine were calculated by the density functional theory (DFT) using B3LYP/6-311+G(d, p), then the spectral intensity graph of Rotundine were given. The vibrational peaks were assigned comprehensively by the visualization software of Gauss view 5. 0. Rotundine has obvious infrared and Raman vibrational peak in the wave number range of 3 300-2500 and 1 800-600 cm(-1). SnCl2 and PVP was used as capping agent for the silver nanoparticles in SERS of Rotundine. Finally, by using the method of cyclic immersion well dispersed silver nanoparticles was obtained and achieved good enhancement effect. This molecule acquired strong selective enhancement vibration peak, In the wave number ranges of 1 500-1 400 and 1 000-700 cm(-1) the enhancement effect is most obvious. After analyzed, the methylene of this molecule is adsorbed on the silver nanoparticles surface and the angle between the benzene ring and the silver substrate is close to 90 degrees. The theoretically calculated spectra of Rotundine are consistent with the obtained experimental spectra. There are some differences may be due to the interaction forces between molecules and so on. The visualization software displayed the structure characteristics and molecular group vibration of this molecular visually and provided important basis for assigning the vibrational peaks. Rotundine is an important traditional Chinese medicine agent contained in many kinds of sedative drugs. The study provides a strong basis for the rapid, feature and trace identification of Rotundine and also supplies important reference for the biological role of central inhibition of analgesic drugs.
本文研究了罗通定在新型Ag/Cu纳米材料中的红外光谱（IR）、常规拉曼光谱（NRS）和表面增强拉曼光谱（SERS）。采用密度泛函理论（DFT）中的B3LYP/6-311+G(d, p)方法计算了罗通定的红外光谱和常规拉曼光谱，给出了罗通定的光谱强度图。利用Gauss view 5. 0可视化软件对振动峰进行了综合归属。罗通定在3300 - 2500 cm(-1)和1800 - 600 cm(-1)波数范围内有明显的红外和拉曼振动峰。在罗通定的表面增强拉曼光谱中，采用SnCl2和PVP作为银纳米颗粒的封端剂。最后，通过循环浸渍法获得了分散良好的银纳米颗粒，并取得了良好的增强效果。该分子获得了较强的选择性增强振动峰，在1500 - 1400 cm(-1)和1000 - 700 cm(-1)波数范围内增强效果最为明显。分析表明，该分子的亚甲基吸附在银纳米颗粒表面，苯环与银基底的夹角接近90度。罗通定的理论计算光谱与实验光谱一致。存在一些差异可能是由于分子间的相互作用力等原因。可视化软件直观地展示了该分子的结构特征和分子基团振动，为振动峰的归属提供了重要依据。罗通定是多种镇静药物中含有的重要中药成分。该研究为罗通定的快速、特征和痕量鉴定提供了有力依据，也为镇痛药物中枢抑制的生物学作用提供了重要参考。
