Research on differences between 2-(2′-pyridyl)benzimidazole and 2-(4′-pyridyl)benzimidazole based on terahertz time-domain spectroscopy
Research on differences between 2-(2′-pyridyl)benzimidazole and 2-(4′-pyridyl)benzimidazole based on terahertz time-domain spectroscopy
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DOI：
10.1016/j.saa.2017.10.001
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发表时间：
2018-02-15
影响因子：
4.4
通讯作者：
Su, Caixia
中科院分区：
文献类型：
--
作者：
Song, Maojiang;Yang, Fei;Su, Caixia
由于苯并咪唑衍生物具有重要的药物活性，采用太赫兹时域光谱和密度泛函理论系统研究了2-(2'-吡啶基)苯并咪唑和2-(4'-吡啶基)苯并咪唑的差异。虽然它们分子构型的唯一区别在于吡啶环上氮的排列不同，但2PBI和4PBI在0.2-2.5 THz范围内的实验吸收光谱存在较大差异，例如吸收峰的数量、幅度和频率位置。使用密度泛函理论模拟的理论结果证实了这些结果的有效性。这些差异的可能原因在于苯并咪唑环和吡啶环之间的二面角不同以及晶胞内氢键相互作用不同。 (C) 2017 年由 Elsevier B.V. 出版
Due to the important pharmaceutical activities of benzimidazole derivatives, the differences between 2-(2'-pyridyl) benzimidazole and 2-(4'-pyridyl)benzimidazole were researched by terahertz time-domain spectroscopy and density functional theory systematically. Although the only difference between their molecular configurations is the different arrangement of nitrogen on pyridine ring, 2PBI and 4PBI have large differences in their experimental absorption spectra in the range of 0.2-2.5 THz, such as the amount, amplitude and frequency position of absorption peaks. The validity of these results was confirmed by the theoretical results simulated using density functional theory. The possible reasons of these differences originate from the different dihedral angles between benzimidazole ring and pyridine ring and the different hydrogen-bonding interactions within crystal cell. (C) 2017 Published by Elsevier B.V.