佐卡因的原体:依赖溶剂和电容性
Stephan Warnke1, Jongcheol Seo1, Jasper Boschmans2
1†Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.
本佐卡因是一种局部麻醉剂,在气相中表现出明显的质子结构. 电喷离子化过程中的溶剂特性影响这些结构,揭示了N-和O-质子形式.
科学领域:
- 分子光谱学 分子光谱学
- 物理化学 物理化学
- 计算化学是一种计算化学.
背景情况:
- 局部麻醉剂本佐卡因的特性受其直接环境的影响.
- 质子可因存在于多种不同的气相结构中.
- 电喷离子化中的溶剂特性会影响这些结构的相对强度.
研究的目的:
- 在气相中识别本佐卡因的不同原体物种.
- 为了研究溶剂特性对本佐卡因气相结构的影响.
- 为了将气相结构与溶液相行为相关联.
主要方法:
- 结合红外 (IR) -振动光谱和离子移动性质谱.
- 获得的气相红外光谱以m/z和漂移时间来分辨.
- 使用密度函数理论 (DFT) 的计算.
主要成果:
- 毫不含糊地确定了两种原体物种:N-和O-质子佐卡因.
- 将观察到的结构与稳定溶液和气相配置联系起来.
- 确定周围介质的电特性决定了质子化地点.
结论:
- 佐卡因的N-质子化形式在动力学上从其溶液相结构中被捕获.
- 气相结构受到电离过程中溶剂效应的影响.
- 这些发现支持了早期研究,这些研究表明类似分子中的N-和O-质子化.
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