Abstract In this work, five L-arginine·HClxBr1-x·H2O single crystals were grown through the slow evaporation method from a mixture of two aqueous solutions of L-arginine hydrochloride monohydrate and L-arginine hydrobromide monohydrate in proportions 0:1, 1:3, 1:1, 3:1, and 1:0, respectively. The crystals were grown by slow evaporation method from aqueous solutions at room temperature (25 °C). The grown single crystals were investigated by X-ray fluorescence (XRF) which presented: C6H14N4O2·HCl·H2O, C6H14N4O2·HCl0.14Br0.86·H2O, C6H14N4O2·HCl0.42Br0.58·H2O, C6H14N4O2·HCl0.63Br0.37·H2O and C6H14N4O2·HBr·H2O. X-ray diffraction (XRD), in association with Rietveld’s refinement, showed that all samples crystallized in the monoclinic system, with P21-space group. XRD experiments also evidenced that the unit cell volume of the LAHClxBr1-x crystals decreased as increasing Cl concentration. In addition, structure modeling and vibrational spectra calculations of the LAHClxBr1-x (x = 0.0, 0.5 and 1.0) crystals were performed at DFT/LDA level to be correlated with the experimental data. Raman spectroscopy experiments evidenced that bands associated with lattice modes undergo a blueshift as the Cl concentration was increased. This behavior can be explained by decreasing Cl mass as well as contraction of the unit cell towards LAHCl crystal, as observed by XRD data.

中文翻译：

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L-精氨酸·HCl Br1-一水合物晶体结构和振动特性的理论和实验研究

摘要 本研究以0:1, 1的L-精氨酸盐酸盐一水合物和L-精氨酸氢溴酸盐一水合物的两种水溶液的混合物为原料，采用慢蒸发法生长了5个L-精氨酸·HClxBr1-x·H2O单晶。 :3、1:1、3:1 和 1:0。在室温 (25 °C) 下，通过缓慢蒸发法从水溶液中生长晶体。生长的单晶通过 X 射线荧光 (XRF) 研究显示：C6H14N4O2·HCl·H2O、C6H14N4O2·HCl0.14Br0.86·H2O、C6H14N4O2·HCl0.42Br0.58·H2O、C6H14N4O2Br·HCl0.7 ·H2O和C6H14N4O2·HBr·H2O。X 射线衍射 (XRD) 与 Rietveld 的改进相结合，表明所有样品都在具有 P21 空间群的单斜晶系中结晶。XRD 实验还证明 LAHClxBr1-x 晶体的晶胞体积随着 Cl 浓度的增加而减小。此外，LAHClxBr1-x (x = 0.0、0.5 和 1.0) 晶体的结构建模和振动光谱计算是在 DFT/LDA 级别进行的，以与实验数据相关联。拉曼光谱实验证明，随着 Cl 浓度的增加，与晶格模式相关的谱带发生蓝移。这种行为可以通过减少 Cl 质量以及晶胞向 LAHCl 晶体的收缩来解释，如 XRD 数据所观察到的。拉曼光谱实验证明，随着 Cl 浓度的增加，与晶格模式相关的谱带发生蓝移。这种行为可以通过减少 Cl 质量以及晶胞向 LAHCl 晶体的收缩来解释，如 XRD 数据所观察到的。拉曼光谱实验证明，随着 Cl 浓度的增加，与晶格模式相关的谱带发生蓝移。这种行为可以通过减少 Cl 质量以及晶胞向 LAHCl 晶体的收缩来解释，如 XRD 数据所观察到的。