利用密度泛函理论(density function theory, DFT)的B3LYP/6-31G(d, p)基组计算环丙沙星(ciprofloxacin, CIP)的拉曼峰, 与实验拉曼峰相比, 吻合度较高。 并对其拉曼峰进行了全面的归属。 环丙沙星溶液的表面增强拉曼光谱(surface enhanced Raman spectroscopy, SERS)与常规拉曼实验结果显示, 以金纳米粒子为基底, 对环丙沙星的拉曼峰有较好的增强效果。 探究了结合时间对氨茶碱与环丙沙星混合物的影响, 结果表明随着时间的延迟, 两者之间的作用力加强, 环丙沙星的部分拉曼峰消失。 氨茶碱的加入, 影响了环丙沙星的分子结构, 使得环丙沙星拉曼信号减弱, 多处拉曼峰发生改变, 主要是1 184 cm-1处的吡嗪环、 1 252 cm-1的C—F、 1 627 cm-1处的CC以及1 458 cm-1处O—C—O的振动频率发生了变化； 氨茶碱含量的增加, 对环丙沙星结构的影响更为严重, 其中800～1 200 cm-1处的拉曼峰消失, 当氨茶碱的量超过22.5 mg·L-1时, 除1 384 cm-1处有微弱信号出现外, 几乎无其他峰出现。 表面增强拉曼光谱作为一种常用的分析工具, 具有分析时间短, 灵敏度高等优点。 实验利用SERS技术, 考察氨茶碱与环丙沙星之间的相互作用, 为其药理研究提供了参考。

The Raman peak of Ciprofloxacin (CIP) was calculated by the density functional theory (DFT) B3LYP/6-31G(d, p) basis set, compared with the experimental Raman peak. The degree of fit is high. And its Raman Peak has been fully vested. The surface enhanced Raman spectroscopy (SERS) and conventional Raman experiments of ciprofloxacin showed that the gold nanoparticles were used as the substrate to enhance the Raman peak of ciprofloxacin. The effect of binding time on the mixture of aminophylline and ciprofloxacin was explored. The results showed that the interaction between the two increased with time, and the partial Raman peak of ciprofloxacin disappeared. The addition of aminophylline affected the molecular structure of ciprofloxacin, which caused the haloxixine Raman signal to weaken and many Raman peaks to change, mainly pyrazine ring at 1 184 and 1 252 cm-1. The vibration frequency of C—F at Raman, CC at 1 627 cm-1 and O—C—O at 1 458 cm-1 changed; the increase of aminophylline content had a more serious effect on the structure of ciprofloxacin, of which the Raman peak at 800~1 200 cm-1 disappeared. When the amount of aminophylline exceeded 22.5 mg·L-1, almost no other peak appeared except for the weak signal at 1 384 cm-1. As a commonly used analytical tool, surface-enhanced Raman spectroscopy has the advantages of short analysis time and high sensitivity. The experiment used SERS technology to investigate the interaction between aminophylline and ciprofloxacin, and provided a reference for its pharmacological research.