Zubavichus Yan, Shaporenko Andrey, Grunze Michael, Zharnikov Michael
Angewandte Physikalische Chemie, University of Heidelberg, INF 253, 69120 Heidelberg, Germany.
J Phys Chem B. 2006 Feb 23;110(7):3420-7. doi: 10.1021/jp056118p.
The experimental solid-state near-edge X-ray absorption fine structure spectra for a series of glycine-related samples including alpha-glycine, beta-glycine, glycinium chloride, glycinium trifluoroacetate, and sodium glycinate at the C, N, and O K-edges measured under identical conditions are reported and compared. An assignment of spectral features for alpha-glycine is proposed on the basis of extended theoretical simulations of polarization-dependent spectra performed within the real-space multiple-scattering formalism explicitly taking into account the intermolecular environment of a glycine molecule in a crystal.
报道并比较了在相同条件下测量的一系列甘氨酸相关样品（包括α-甘氨酸、β-甘氨酸、甘氨酸氯盐、甘氨酸三氟乙酸盐和甘氨酸钠）在碳、氮和氧K边的实验固态近边X射线吸收精细结构光谱。基于在实空间多重散射形式内进行的极化相关光谱的扩展理论模拟，明确考虑了晶体中甘氨酸分子的分子间环境，提出了α-甘氨酸光谱特征的归属。
