| 乳酸配合物(NH4)2[Sr(C3H5O3)4]的晶体结构、Hirshfeld表面分析和溶液化学性质 |
| Crystal structure, Hirschfeld surface analysis and solution chemical properties of lactate complex (NH4)2[Sr(C3H5O3)4] |
| 作者 | 单位 | E-mail | | 柯曾波 | 西安工业大学材料与化工学院, 西安 710021
商洛学院化学工程与现代材料学院, 陕西省尾矿资源综合利用重点实验室, 商洛 726000 | | | 范新会 | 西安工业大学材料与化工学院, 西安 710021 | fanxh2015@slxy.edu.cn | | 邸友莹 | 商洛学院化学工程与现代材料学院, 陕西省尾矿资源综合利用重点实验室, 商洛 726000 | diyouying@126.com | | 陈凤英 | 商洛学院化学工程与现代材料学院, 陕西省尾矿资源综合利用重点实验室, 商洛 726000 | | | 张丽君 | 商洛学院化学工程与现代材料学院, 陕西省尾矿资源综合利用重点实验室, 商洛 726000 | | | 杨珂 | 西安工业大学材料与化工学院, 西安 710021 | | | 李炳 | 西安工业大学材料与化工学院, 西安 710021 | |
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| 摘要: 合成了无水乳酸配合物(NH4)2[Sr(C3H5O3)4]。用X射线单晶衍射仪对该配合物的晶体结构进行了表征，确定了其组成、空间结构和配位方式。绘制了配合物的Hirshfeld表面和2D指纹图，揭示了分子间的相互作用以及该配合物具有多个配位位点和较强的配位活性。根据相关的晶体数据计算出了该配合物的晶格能及其对应阴离子的摩尔体积，计算得到该配合物的晶格能为2 742.9 kJ·mol-1。用等温环境反应-溶解量热计测量了该配合物在298 K超纯水溶剂中的溶解焓。根据Pitzer电解质溶液理论，在298 K下获得了该配合物的无限稀释摩尔溶解焓ΔsHm∞和Pitzer参数，确定该配合物的ΔsHm∞为(114.01±0.04) kJ·mol-1。计算了该配合物的表观相对摩尔焓(ΦL)以及不同浓度下溶质和溶剂的相对偏摩尔焓(L1和L2)。最后，根据晶格能和ΔsHm∞设计了热化学循环，并计算出了阴离子的水合焓值。热重和微商热重曲线进一步揭示了该配合物的结构。 |
| 关键词: 无水乳酸配合物 Hirshfeld表面分析 溶解焓 Pitzer参数 晶格势能 水合焓 |
| 基金项目: 国家自然科学基金(No.21873063)资助。 |
| Abstract: The anhydrous lactate complex (NH4)2[Sr(C3H5O3)4] was synthesized. The crystal structure was characterized by an X-ray single crystal diffractometer, and its composition, spatial structure, and coordination mode were determined. The Hirshfeld surface and 2D fingerprint plot of the complex were drawn, which provided reliable support for revealing the intermolecular interaction and revealed that the complex has many coordination sites and strong coordination activity. The crystal data were used to calculate the complex′s lattice energy and its common anion′s molar volume. The lattice energy of the complex was calculated to be 2 742.9 kJ·mol-1. The enthalpy of dissolution of the complex in ultra-pure water as solvent at 298 K was measured by an isoperibol solution-reaction calorimeter. According to Pitzer′s electrolyte solution theory, the infinite dilution molar dissolution enthalpy and Pitzer′s parameters of the complex were obtained at 298 K. The complex′s infinite dilution molar enthalpy of dissolution (ΔsHm∞) was determined to be (114.01±0.04) kJ·mol-1. The apparent relative molar enthalpy ΦL of the complex and the relative partial molar enthalpies (L1 and L2) of solute and solvent at different concentrations were calculated. Finally, the thermochemical cycle was designed according to the lattice potential energy and the infinite dilution molar dissolution enthalpy of the complex, and the hydration enthalpies of the complex and its D/L-lactate ion were calculated. Thermogravimetry and derivative thermogravimetry curves further revealed the structure of the complex. CCDC: 2099796. |
| Keywords: anhydrous lactate complex Hirshfeld surface analysis enthalpy of dissolution Pitzer′s parameters lattice potential energy hydration enthalpy |
| 投稿时间：2022-07-29 修订日期：2022-12-05 |
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