Investigation of the Gas-Phase Amino Acid Alanine by Synchrotron Radiation Photoelectron Spectroscopy
Investigation of the Gas-Phase Amino Acid Alanine by Synchrotron Radiation Photoelectron Spectroscopy
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同步辐射光电子能谱研究气相氨基酸丙氨酸
DOI：
10.1021/jp0266345
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发表时间：
2003
影响因子：
2.9
通讯作者：
Reagan Bussy
中科院分区：
文献类型：
--
作者：
I. Powis;E. E. Rennie;U. Hergenhahn;O. Kugeler;Reagan Bussy
用同步辐射光电子能谱仪记录了气态丙氨酸的价态和C1 s芯能级光电子能谱。用从头算绿色函数计算垂直外价电离能和用CMS-Xα计算轨道电离截面，可以很好地解释新的hν = 92 eV价光电子能谱的特征及其与早期hν = 21.2 eV谱的差异。通过只考虑单个分子构象的贡献，可以实现良好的一致性。这与以前的实验结果相一致，但与计算结果相冲突，计算结果表明，一系列分子构象将共存于平衡样品中。氨基酸苏氨酸的价光电子能谱的研究补充了丙氨酸的价光电子能谱的研究，但与丙氨酸不同的是，丙氨酸的价光电子能谱的研究受到样品热分解效应的限制。报道了丙氨酸的C1 s核能级谱，其峰归属于三个自由基的电离。
Valence and C1s core level photoelectron spectra of gaseous alanine have been recorded with synchrotron radiation. Using ab initio Green's Function calculations of the vertical outer valence ionization energies and CMS-Xα calculations of the orbital ionization cross-sections, it is possible to account well for the features of both the new hν = 92 eV valence photoelectron spectrum and also its differences with an earlier hν = 21.2 eV spectrum. Good agreement may be achieved by considering just the contribution of a single molecular conformation. This agrees with previous experimental findings, but conflicts with calculations which suggest that a range of molecular conformations would coexist in an equilibrium sample. A study of the valence photoelectron spectrum of the amino acid threonine complements that of alanine, but unlike the latter is limited by the effects of thermal decomposition of the sample. The C1s core level spectrum of alanine is reported and its peaks are assigned to ionization of the thre...