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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Gas-Phase Spectroscopy of Protonated 3-OH Kynurenine and Argpyrimidine. Comparison of Experimental Results to Theoretical Modeling
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Gas-Phase Spectroscopy of Protonated 3-OH Kynurenine and Argpyrimidine. Comparison of Experimental Results to Theoretical Modeling

机译：质子化的3-OH Kynurenine和Argpyrimidine的气相色谱法。实验结果与理论建模的比较

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摘要

The aging process of the human lens is associated with accumulation of chromophores and fluorophores that impair visual function. In the present study, we examined the photodissociation of 3-OH-kynurenine and argpyrimidine. Furthermore, absorption spectra obtained in gas phase using an electrostatic ion storage ring were studied as gas phase absorption have been shown to be more similar to the in vivo condition than absorption spectra obtained in the liquid phase. Experimental results were compared to theoretical modeling using the multistate, multireference perturbation theory approach combined with advanced molecular modeling tools to account for the solvent effects and to provide direct support for band assignments. Absorption maxima were determined both experimentally and theoretically and significant differences between the two chromophores were found. In particular, 3-OH-kynurenine demonstrated a blue-shift of more than 130 nm in the aqueous phase compared to the gas-phase due to the existence of different 3-OH-kynurenine conformers, which are stable under different conditions and originate from the interplay between intra- and intermolecular interactions. Photodissociation of argpyrimidine and 3-OH-kynurenine was observed in vacuum thus confirming the results previously obtained in liquid phase demonstrating that the photodestruction takes place in both media.
机译：人晶状体的老化过程与损害视觉功能的发色团和荧光团的积累有关。在本研究中，我们检查了3-OH-犬尿氨酸和argpyrimidine的光解离。此外，研究了使用静电离子存储环在气相中获得的吸收光谱，因为已证明气相吸收比在液相中获得的吸收光谱与体内条件更相似。使用多态，多参考扰动理论方法与先进的分子建模工具相结合的实验结果与理论模型进行了比较，以说明溶剂效应并为谱带分配提供直接支持。通过实验和理论确定了吸收最大值，并且发现了两个生色团之间的显着差异。特别地，由于存在不同的3-OH-犬尿氨酸构象异构体，3-OH-犬尿氨酸在气相中与气相相比蓝移超过130 nm，这是在不同条件下稳定的并且源自分子内和分子间相互作用的相互作用。在真空中观察到了嘧啶和3-OH-犬尿氨酸的光解离，从而证实了先前在液相中获得的结果，表明在两种介质中均发生了光解。

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