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11 August 2011 Terahertz spectroscopic study of benzodiazepine sedative hypnotics
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Abstract
Terahertz time domain spectroscopy (THz-TDS) is used to the pure active ingredient of three benzodiazepine sedative hypnotics with similar molecular structure. The absorption spectra of them are studied in the range of 0.2~2.6THz. Based on the experiment, the theoretical simulation results of diazepam, nitrazepam and clonazepam are got by the Gaussian03 package of DFT/B3LYP/6-31G* method in single-molecule models. The experimental results show that even if the molecular structure and medicine property of them are similar, the accurate identification of them can still be done with their characteristic absorption spectra. Theoretical simulation results are well consistent with the experimental results. It demonstrates that absorption peaks of them in THz range mainly come from intra-molecular forces and are less affected by the intermolecular interaction and crystal effects.ô
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Fusheng Deng, Jingling Shen, and Xianfeng Wang "Terahertz spectroscopic study of benzodiazepine sedative hypnotics", Proc. SPIE 8195, International Symposium on Photoelectronic Detection and Imaging 2011: Terahertz Wave Technologies and Applications, 819517 (11 August 2011); https://doi.org/10.1117/12.900786
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