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首页> 外文期刊>The Journal of Chemical Physics >Valence anions of N-acetylproline in the gas phase: Computational and anion photoelectron spectroscopic studies
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Valence anions of N-acetylproline in the gas phase: Computational and anion photoelectron spectroscopic studies

机译：N-乙酰基脯氨酸在气相中的价阴离子：计算和阴离子光电子能谱研究

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摘要

We report the photoelectron spectrum of anionic N-acetylproline, (N-AcPro)-, measured with 3.49 eV photons. This spectrum, which consists of a band centered at an electron binding energy of 1.4 eV and a higher energy spectral tail, confirms that N-acetylproline forms a valence anion in the gas phase. The neutrals and anions of N-AcPro were also studied computationally at the B3LYP6-31G(d,p) level. Based on the calculations, we conclude that the photoelectron spectrum is due to anions which originated from proton transfer induced by electron attachment to the orbital localized at the acetyl group of N-AcPro. We also characterized the energetics of reaction paths leading to pyrrolidine ring opening in the anionic N-AcPro. These data suggest that electron induced decomposition of peptidesproteins comprising proline strongly depends on the presence of proton donors in the close vicinity to the proline residue.
机译：我们报告了用3.49 eV光子测得的阴离子N-乙酰脯氨酸（N-AcPro）-的光电子能谱。该光谱由一个以1.4 eV的电子结合能为中心的能带和一个较高的能谱尾部组成，证实了N-乙酰基脯氨酸在气相中形成化合价阴离子。 N-AcPro的中性和阴离子也在B3LYP6-31G（d，p）水平上进行了计算研究。基于这些计算，我们得出的结论是，光电子谱是由于阴离子引起的，该阴离子源自质子转移，质子转移是由电子附着到位于N-AcPro乙酰基的轨道上引起的。我们还表征了在阴离子N-AcPro中导致吡咯烷环打开的反应路径的能量学。这些数据表明，电子诱导的包含脯氨酸的肽蛋白的分解强烈依赖于在脯氨酸残基附近的质子供体的存在。

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