Spectroscopy study of ephedrine hydrochloride and papaverine hydrochloride in terahertz range

Fusheng Deng; Jingling Shen; Guangqin Wang; Meiyan Liang

doi:10.1117/12.805630

9 February 2009 Spectroscopy study of ephedrine hydrochloride and papaverine hydrochloride in terahertz range

Fusheng Deng, Jingling Shen, Guangqin Wang, Meiyan Liang

Proceedings Volume 7158, 2008 International Conference on Optical Instruments and Technology: Microelectronic and Optoelectronic Devices and Integration; 71580S (2009) https://doi.org/10.1117/12.805630
Event: International Conference of Optical Instrument and Technology, 2008, Beijing, China

Abstract

The terahertz(THz) fingerprint spectra of Ephedrine Hydrochloride and Papaverine Hydrochloride have been measured using THz time-domain Spectroscopy (THz-TDS) system in the region of 0.2~2.6 THz. To explain the spectra, both gas-phase simulation methods and solid-state simulation methods were performed in the efforts to extract pictures of the molecular interior vibrational modes. By comparing the results of various gas-phase simulation methods, It was found that using the semi-empirical theory is more applicable than the density functional theory (DFT) for some chemical compounds. In the solid-state calculations, solid-state density functional theory (DFT) was employed to obtain the vibration frequencies and Difference-Dipole Method (DDM) was used to calculate the corresponding infrared (IR) intensity. In the process of calculating the IR intensity of Papaverine Hydrochloride in terahertz range, we found that the results by Hirshfeld partitioning method agree better with the experiments than the ones derived from Mulliken atomic charges. Moreover, the accuracy of simulation results depends on the basis sets and grid size being chosen.

Citation Download Citation

Fusheng Deng, Jingling Shen, Guangqin Wang, and Meiyan Liang "Spectroscopy study of ephedrine hydrochloride and papaverine hydrochloride in terahertz range", Proc. SPIE 7158, 2008 International Conference on Optical Instruments and Technology: Microelectronic and Optoelectronic Devices and Integration, 71580S (9 February 2009); https://doi.org/10.1117/12.805630

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