Due to the increased use of yttrium in agriculture and industry, there is a growing interest in the impact of yttrium on the environment and human health. Developing novel procedures to detect and quantify species of yttrium represents an important task. In this work, we apply laser desorption/ionization-mass spectrometry (LDI-MS) to detect cluster ions of the solution of yttrium(III) chloride (YCl₃) at different pH values. The density functional theory (DFT) calculations were used to reveal the energetically most favored structures of the anions and cations chosen from the LDI-MS results. Examination of the positive and negative mode LDI mass spectra of YCl₃ showed the presence of the heterogeneous mononuclear and polynuclear clusters, such as [YCl(OH) (H₂O)₃]${}^{+}$, [Y₂(H₂O)]${}^{+}$, [Y₄H₂(H₂O)₄]${}^{+}$, and [Y₅O₄H₃]${}^{+}$ (at pH 2 and 5) and [Y₂Cl₂(H₂O)₂]${}^{-}$, [Y₂O₅(HCl)(OH)]${}^{-}$, and [Y₃OH₃(OH)₂(H₂O)]${}^{-}$ (at pH 2, 5, and 10). The variation in the pH solution of YCl₃ slightly affects the LDI mass spectrum of these yttrium clusters. It has only been noticed that the [Y₄H₂(H₂O)₄]${}^{+}$ cluster ions were not detected at pH 10. These results can become a guide in the detection of yttrium chloride by LDI-MS in real samples in different fields (ecological, food, and human).

由于钇在农业和工业中的使用增加，人们越来越关注钇对环境和人类健康的影响。开发检测和量化钇种类的新程序是一项重要任务。在这项工作中，我们应用激光解吸/电离质谱 (LDI-MS) 来检测氯化钇 (III) (YCl ₃ )溶液在不同 pH 值下的簇离子。密度泛函理论 (DFT) 计算用于揭示从 LDI-MS 结果中选择的阴离子和阳离子在能量上最受青睐的结构。YCl _{3 的}正负模式 LDI 质谱的检查表明存在异质单核和多核簇，例如 [YCl(OH) (H ₂ O)₃ ]${}^{+}$, [Y ₂ (H ₂ O)]${}^{+}$, [Y ₄ H ₂ (H ₂ O) ₄ ]${}^{+}$, 和 [Y ₅ O ₄ H ₃ ]${}^{+}$(在 pH 2 和 5) 和 [Y ₂ Cl ₂ (H ₂ O) ₂ ]${}^{-}$, [Y ₂ O ₅ (HCl)(OH)]${}^{-}$, 和 [Y ₃ OH ₃ (OH) ₂ (H ₂ O)]${}^{-}$（在 pH 值 2、5 和 10 下）。YCl ₃溶液的 pH 值变化会轻微影响这些钇簇的 LDI 质谱。仅注意到 [Y ₄ H ₂ (H ₂ O) ₄ ]${}^{+}$ 在 pH 10 时未检测到簇离子。这些结果可以指导 LDI-MS 在不同领域（生态、食品和人类）的实际样品中检测氯化钇。