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Application of 2D correlation analysis in FT – Raman investigations of quinidine aqueous solutions with varying pH
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy ( IF 4.4 ) Pub Date : 2022-05-21 , DOI: 10.1016/j.saa.2022.121417
Martyna Kraińska 1 , Aleksandra Wesełucha-Birczyńska 1
Affiliation  

An analysis of FT-Raman spectra of quinidine (C20H24N2O2) aqueous solutions with varying pH (which was regarded as an external perturbation) was performed using the 2D correlation method. The main course of changes in the quinidine solution appears to be: protonation changes of the quinuclidine nitrogen N1, followed by protonation changes of nitrogen N13 in the quinoline, leading to the appearance of cross-peaks in the synchronous and asynchronous correlation maps. The intensity changes of peaks at 1369 cm−1 for the unprotonated quinidine molecule, and characteristic peaks at 1387 cm−1 and 1389 cm−1 for protonated quinuclidine and double protonated quinidine, respectively, along with the decrease in pH, confirmed that the change in the pH of the quinidine solution has an influence on the protonation process of the Cinchona alkaloid. The negative synchronous and asynchronous cross-peaks at (1385, 823) cm−1 and (1387, 822) cm−1, respectively, indicate the importance of remodeling the quinoline fragment, during the process of a double protonation of the quinidine molecule. Bands correlating with 2809 cm−1 confirmed the importance of the methoxy group in the process of quinidine protonation. The creation of hydrogen bonds after double protonation of the Cinchona alkaloids, assisted by the CH3-O group, give an interesting insight into the changes in the studied compound occurring along with a decrease in pH.



中文翻译:

二维相关分析在 FT - 拉曼研究中对不同 pH 的奎尼丁水溶液的应用

使用二维相关法分析了具有不同 pH 值(被认为是外部扰动)的奎尼丁 (C 20 H 24 N 2 O 2 ) 水溶液的 FT-拉曼光谱。奎尼丁溶液的主要变化过程表现为:奎宁环氮N1的质子化变化,其次是喹啉中氮N13的质子化变化,导致同步和异步相关图中出现交叉峰。非质子化奎尼丁分子在 1369 cm -1处的峰强度变化,以及 1387 cm -1和 1389 cm -1处的特征峰对于质子化奎宁环和双质子化奎尼丁,随着pH值的降低,证实了奎尼丁溶液pH值的变化对金鸡纳生物碱的质子化过程有影响。(1385, 823) cm -1和(1387, 822) cm -1处的负同步和异步交叉峰分别表明在奎尼丁分子的双质子化过程中重塑喹啉片段的重要性。与 2809 cm -1相关的谱带证实了甲氧基在奎尼丁质子化过程中的重要性。在 CH 3的辅助下,金鸡纳生物碱双质子化后氢键的形成-O 组,对研究化合物随 pH 值降低而发生的变化提供有趣的见解。

更新日期:2022-05-21
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