Abstract The three-dimensional coordination polymer [Eu(ptc).3H2O]n has been synthesized under hydrothermal conditions and characterized by powder X-ray, infrared, and thermogravimetric analyses. The compound crystallizes with cell parameters a = 12.127, b = 7.409, and c = 13.672 and cell volume = 1220.77 A. This article presents an experimental and theoretical study to elucidate the structure of IR-LOFs by means of the Sparkle/PM3 quantum chemical model. For lanthanides, the Sparkle/PM3 model can predict the geometries of lanthanide complexes in cases when the central Ln3+ is directly coordinated to other atoms, like oxygen and nitrogen. Overall, the theoretical results obtained herein agree well with the experimental data. For the first time, the intensity parameters (Ω2, Ω4, and Ω6) of the LOF [Eu (ptc).3H2O]n have been calculated by using the Sparkle/PM3 structure and employed to determine the energy transfer (WET) and the back-transfer (WBT) rates. The intensity parameters have been used to predict the radiative decay rate.

中文翻译：

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等网状镧系元素有机骨架（LOF）的实验和理论研究：结构和发光

摘要 在水热条件下合成了三维配位聚合物 [Eu(ptc).3H2O]n，并通过粉末 X 射线、红外和热重分析对其进行了表征。该化合物结晶时的晶胞参数为 a = 12.127、b = 7.409 和 c = 13.672，晶胞体积 = 1220.77 A。本文提出了一项实验和理论研究，以通过 Sparkle/PM3 量子化学阐明 IR-LOF 的结构模型。对于镧系元素，当中心 Ln3+ 直接与其他原子（如氧和氮）配位时，Sparkle/PM3 模型可以预测镧系元素配合物的几何形状。总体而言，本文获得的理论结果与实验数据非常吻合。第一次，LOF [Eu (ptc) 的强度参数（Ω2、Ω4 和Ω6）。3H2O]n 已通过使用 Sparkle/PM3 结构计算得出，并用于确定能量转移 (WET) 和反向转移 (WBT) 率。强度参数已被用于预测辐射衰减率。