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首页> 外文期刊>RSC Advances >Fragment based electronic structural analysis of L-phenylalanine using calculated ionization spectroscopy and dual space analysis
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Fragment based electronic structural analysis of L-phenylalanine using calculated ionization spectroscopy and dual space analysis

机译：基于碎片的L-苯丙氨酸电子结构分析，使用计算电离光谱和双重空间分析

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摘要

Two sets of amino acid-containing fragment schemes, the alanine/benzene scheme and the glycine/toluene scheme, are employed to study the electronic structure of an aromatic amino acid, L-phenylalanine (Phe). The calculated ionization energies (IEs) and the theoretical momentum distributions (TMDs) of the valence orbitals for the related molecules are analyzed to reveal the intra-molecular interactions through the fragments-in-molecules scheme. Density functional theory (DFT) based and Green function based quantum mechanical calculations as well as available experimental measurements are used in this study. It is found that the strong chemical bonding character of Phe seems to appear in the middle valence region of 11-20 eV, which largely shows the dependency of the fragment schemes. The valence energy region of 14 < IE < 20 eV in Phe is dominated by the glycine/toluene scheme, whereas the valence space of 11 < IE < 14 eV is dominated by the alanine/benzene scheme. The innermost valence space (i.e. IE > 20 eV) and the outermost valence space (i.e. the frontier orbitals) are less affected by the fragment schemes. These observations are confirmed using combined information on the position and momentum spaces in dual space analysis (DSA).
机译：两组含氨基酸的片段方案，丙氨酸/苯方案和甘氨酸/甲苯方案，用于研究芳族氨基酸L-苯丙氨酸（Phe）的电子结构。分析了相关分子的化合价轨道的电离能（IEs）和理论动量分布（TMDs），以揭示分子间的相互作用。本研究使用基于密度泛函理论（DFT）和基于格林函数的量子力学计算以及可用的实验测量。发现Phe的强化学键合特征似乎出现在11-20 eV的中价区域，这在很大程度上表明了片段方案的依赖性。在Phe中，14 20 eV）和最外价空间（即边界轨道）受碎片方案的影响较小。在双空间分析（DSA）中使用位置和动量空间的组合信息可以确认这些观察结果。

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