Research on the differences between 2-(2-Chlorophenyl)benzimidazole and 2-(4-Chlorophenyl)benzimidazole based on terahertz time domain spectroscopy.
Research on the differences between 2-(2-Chlorophenyl)benzimidazole and 2-(4-Chlorophenyl)benzimidazole based on terahertz time domain spectroscopy.
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基于太赫兹时域光谱研究2-(2-氯苯基)苯并咪唑和2-(4-氯苯基)苯并咪唑的差异。
DOI：
10.1016/j.saa.2018.02.003
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发表时间：
2018
期刊：
影响因子：
--
通讯作者：
Caixia Su
中科院分区：
文献类型：
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作者：
M. Song;Fei Yang;Liping Liu;L. Shen;P. Hu;L. Zhang;Caixia Su
由于苯并咪唑衍生物具有多种生物和药理活性，本文采用太赫兹时域光谱和密度泛函理论对2-（2-氯苯基）苯并咪唑和2-（4-氯苯基）苯并咪唑的生物活性差异进行了系统研究。虽然它们的分子构型之间的唯一区别是氯原子在氯苯环上的排列，但它们在0.2- 2.5THz范围内的指纹谱，如吸收峰的数量，幅度和频率位置，都有明显的差异。用密度泛函理论模拟的理论结果证实了这些结果的正确性。这些差异的原因可能是由于晶胞内分子的不同的货车范德华力和二面角。这些结果表明，这个光谱范围作为构象指纹区域的重要性，即使是微小的变化，在分子构型导致其太赫兹吸收的主要差异。
Due to wide variety of biological and pharmacological activities of benzimidazole derivatives, the differences between 2-(2-Chlorophenyl)benzimidazole and 2-(4-Chlorophenyl) benzimidazole were researched by employing terahertz time-domain spectroscopy and density functional theory systematically. Although the only difference between their molecular configurations is the arrangement of chlorine atom on chlorophenyl ring, there are distinctive differences in their fingerprint spectra in the range of 0.2–2.5 THz, such as amount, amplitude, and frequency position of absorption peaks. The validity of these results was confirmed by the theoretical results simulated by using density functional theory. The possible reasons of these differences originate from the different van der Waals forces and the different dihedral angles of the molecules within crystal cell. These results indicate the importance of this spectral range as a conformational fingerprint region where even minor changes in the molecular configuration lead to major differences in its THz absorption.