Abstract Complexes [N∩N″CdX2] (X = Cl (1), I (2) and N∩N″ is N1,N1,N2-triethylethane-1,2-diamine) are reported. The desired complexes were prepared under identical synthetic conditions and characterized by ESI-MS, UV-vis, CHN-elemental analyses, 1H-NMR and FT-IR. The structure of 2 has been confirmed by XRD studies, wherein N∩N″CdI2 complex crystallized in the monoclinic space group P21/n with a = 9.245(8) Å, b = 15.190(12) Å, c = 10.905(9) Å, V = 1491(2) Å3, and Z = 4. Distorted tetrahedral geometry around the Cd(II), constructed from 2N and 2I, was confirmed by single crystal XRD. Only C–H….H–C supramolecular interactions have been detected in 2. Hirshfeld surface analysis (HSA) reflected presence of weak H….H noncovalent supramolecular interactions and presence of no H….I bonds are consistent with the experimental XRD-result. Mulliken population charge and molecular electrostatic potential (MEP) calculations for N∩N″CdI2 were carried out to support the XRD-result. The computed electronic parameters B3LYP-IR, frontier molecular orbital (FMO), time-dependent self-consistent field/density functional theory (TD-SCF/DFT), and the global reactivity descriptors (GRD) quantum numbers were estimated and compared to the experimental data. Thermal stability studies of the N∩N″CdI2 complex were carried out via TGA/DTG from 0 to 800 °C in open atmosphere.

中文翻译：

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基于不对称 1,2-二胺配体的 Cd(N∩N")X2 配合物的设计、结构、C–H….H–C 超分子相互作用和计算研究：物理化学和热分析

摘要 报道了配合物 [N∩N"CdX2] (X = Cl (1), I (2) and N∩N" is N1,N1,N2-triethylethane-1,2-diamine)。所需的配合物在相同的合成条件下制备，并通过 ESI-MS、UV-vis、CHN-元素分析、1H-NMR 和 FT-IR 进行表征。XRD研究证实了2的结构，其中N∩N″CdI2配合物在单斜空间群P21/n中结晶，a = 9.245(8) Å, b = 15.190(12) Å, c = 10.905(9) Å，V = 1491(2) Å3，Z = 4。由 2N 和 2I 构成的 Cd(II) 周围扭曲的四面体几何形状通过单晶 XRD 得到证实。在 2.Hirshfeld 表面分析 (HSA) 中仅检测到 C–H….H–C 超分子相互作用。 反映弱 H….H 非共价超分子相互作用的存在和不存在 H….I 键与实验 XRD-一致结果。进行了 N∩N″CdI2 的 Mulliken 布居电荷和分子静电势 (MEP) 计算以支持 XRD 结果。计算出的电子参数 B3LYP-IR、前沿分子轨道 (FMO)、时间相关的自洽场/密度泛函理论 (TD-SCF/DFT) 和全局反应性描述符 (GRD) 量子数被估计并与实验数据。N∩N″CdI2 复合物的热稳定性研究是通过 TGA/DTG 在开放大气中从 0 到 800 °C 进行的。并且估计全局反应性描述符（GRD）量子数并与实验数据进行比较。N∩N″CdI2 复合物的热稳定性研究是通过 TGA/DTG 在开放大气中从 0 到 800 °C 进行的。并且估计全局反应性描述符（GRD）量子数并与实验数据进行比较。N∩N″CdI2 复合物的热稳定性研究是通过 TGA/DTG 在开放大气中从 0 到 800 °C 进行的。