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Temperature-dependent terahertz spectroscopy of D-, L- and DL-ornidazole

Ma Jin-Long Jin Biao-Bing Fu Rong Zhang Cai-Hong Ji Zheng-Ming Chen Jian Wu Pei-Heng Xu Kai-Jun Li Zhe Chen Zhao-Xu Zhang Cang

Temperature-dependent terahertz spectroscopy of D-, L- and DL-ornidazole

Ma Jin-Long, Jin Biao-Bing, Fu Rong, Zhang Cai-Hong, Ji Zheng-Ming, Chen Jian, Wu Pei-Heng, Xu Kai-Jun, Li Zhe, Chen Zhao-Xu, Zhang Cang
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  • Received Date:  28 September 2008
  • Accepted Date:  13 January 2009
  • Published Online:  20 September 2009

Temperature-dependent terahertz spectroscopy of D-, L- and DL-ornidazole

  • 1. (1)南京大学超导电子学研究所,南京 210093; (2)南京大学化学化工学院,南京 210093;中国药科大学物理化学研究室,南京 210009; (3)南京大学理论与计算化学研究所,南京 210093; (4)南京圣和药业有限公司,南京 210038

Abstract: Terahertz time-domain spectroscopy (THz-TDS) has been used to measure the vibrational spectra of polycrystalline D-, L- and DL-ornidazole over the temperature range 6—298 K. The large differences of the spectra are observed in the frequency range 0.3 THz—2.5 THz, which indicates that THz-TDS is an effective tool to distinguish between enantiomers (D-, L-ornidazole) and its racemic compound (DL-ornidazole). A number of absorption peaks which could not be observed at room temperature are well resolved in the low temperature range. This provides more experimental details for mode assignment. The evolution of these absorption features between 6 K and 298 K was continuously mapped. The absorption frequencies shift to lower values as temperature increases. The measured temperature dependence can be well fitted if we consider the phonon modes follow a Bose-Einstein distribution. Finally, the quantum chemical calculations were carried out to simulate the experimental THz spectra of the three samples in the range of 0.2—2.5 THz. Compared with the calculated results, the observed characteristic absorptions are explained at molecular level.

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