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題名 | 高壓振動光譜在化學研究上的應用:以生物相關及新興材料分子為例=High-pressure Vibrational Studies of Biological and Material Molecules |
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作者 | 蔡維鉦; 陳冠橋; 朱文綺; 張海舟; | 書刊名 | 化學 |
卷期 | 64:3 民95.09 |
頁次 | 頁319-334 |
專輯 | 理論計算在生物和材料上的應用 |
分類號 | 341.224 |
關鍵詞 | 高壓; 紅外線光譜; 拉曼光譜; 弱氫鍵; High pressure; Infrared spectrum; Raman spectrum; Weak hydrogen bond; |
語文 | 中文(Chinese) |
中文摘要 | 弱作用力的相關研究,近年來蓬勃發展。因應此一趨勢,原有之氫鍵定義,實有修正之必要。C-H---O 弱氫鍵訊號因受強氫鍵干擾,導致實驗上很難找到C-H---O 存在的證據。目前最新的研究說明壓力增強C-H---O 作用力的可能性。因此本文將討論高壓技術在C-H---O 弱氫鍵上的應用。本文利用紅外線光譜來研究1,3-dimethylimidazolium methyl sulfate 以及1-butyl-3-methylimidazolium hexafluorophosphate 這兩種離子溶液在室溫下的氫鍵結構。除此之外,在質子化的thiazole-water 系統中,我們使用實驗和計算的方法去分析電荷增加C-H---O 作用力的變化。質子化thiazole 中aromatic C-H 伸縮鍵的低頻率位移證明了弱氫鍵的存在。 |
英文摘要 | The increased understanding of weak interactions has required an expansion of the classical definition of hydrogen bonding. Evidence of C-H---O hydrogen bonding is difficult to obtain, since C-H---O hydrogen bonds usually coexist with other strong interactions and typically weak. Some studies revealed the potential significance of pressure to control the nature of C-H---O interactions. The pressure-dependence measurements also exhibit considerable spectral changes as the solution is compressed. The hydrogen structures of room temperature ionic liquids, 1,3-dimethylimidazolium methyl sulfate and 1-butyl-3-methylimidazoliumhexfluorophosphate have been studied by infrared spectroscopy. High-pressure infrared spectral profiles and theoretical calculations allow us to make a vibrational assignment of these compounds. Close interactions of the charge-enhanced C-H---O type have been analyzed both experimentally and computationally in the protonated thiazole-water system. The formation of a weak hydrogen bond was directly evidenced by a low-frequency shift of the hydrogen-bonded aromatic C-H stretch in the protonated thiazole moiety. |
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