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使用表面跳跃和半经验方法的阿佐-埃斯基塔洛普拉姆的光异构化动力学

Hans Georg Gallmetzer^1,2, Eduarda Sangiogo Gil², Leticia González^2,3

¹Doctoral School in Chemistry (DoSChem), University of Vienna, Währinger Str. 42, 1090 Vienna, Austria.

The journal of physical chemistry. B

|December 21, 2024

概括

作为一种血清载体抑制剂的阿佐-埃斯基塔洛普拉姆的光异构化动态取决于光的波长和环境. 显而易见的水分子影响 cis-同位素的形成和兴奋状态的寿命.

科学领域:

计算化学计算化学
摄影化学的使用.
分子动力学分子动力学

背景情况:

阿佐-埃斯基塔洛普拉姆是一种可光切换的人类血清素载体的抑制剂.
了解其光异构化对于开发向疗法至关重要.

研究的目的:

在气相和水性环境中研究阿佐-埃斯基塔洛普拉姆的光异构化动态.
阐明激发波长和环境对量子产量和同位素形成的影响.

主要方法:

轨道表面跳跃 (SHARC) 与浮动职业分子轨道-配置相互作用 (FOMO-CI) 接口.
量子力学/分子力学 (QM/MM) 框架用于明确包含水分子.
在飞行中计算能量,力和合.

主要成果:

光异构化量子产量取决于波长和环境.
n → π* 激发产生比 π → π* 激发更高的量子产量.
形成了两个不同的cis-同位素,其速率受到激发和环境的影响.

结论:

阿佐-埃斯基塔洛普拉姆表现出环境依赖的光异构化动态.
与阿佐烯相比,埃斯基塔洛普拉姆部分延长了兴奋状态的寿命.
计算方法为不同环境中的分子行为提供了洞察力.

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