Unraveling strong supramolecular assembly of a novel pyrene based Hg(II)‐complex: Insights from Hirshfeld surface, FMO and molecular electrostatic potential (MEP) analyses

SAUGATA KONAR, Shibashis Halder, Yeasin Sikdar, Mohd Afzal, Mridula Guin
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Abstract

A rare pyrene‐based coordination compound of Hg(II) [Hg(L) 2 ] ( 1 ) (where, HL = 2‐((Pyren‐1‐ylmethylene)amino)benzenethiol) was synthesized and characterized by single crystal X‐ Ray diffraction (SC‐XRD) analysis. Crystallographic analysis revealed that complex 1 has seesaw geometry with HL coordinated as a bidentate ligand to a metal ion. The role of weak forces like π∙∙∙π and CH∙∙∙π interactions in influencing the self‐assembly process appears to be of importance. The electronic structure of the complex was predicted using DFT calculations with mixed basis set. DFT calculated structural parameters are in good agreement with the experimentally obtained parameters from XRD. Molecular reactivity and stability of the complex has been assessed through frontier molecular orbital analysis. Evaluation of molecular electrostatic potential (MEP) displaying the electrophilic and nucleophilic reactivity sites. The Hirshfeld surface analysis clearly indicates CH∙∙∙π interaction and π∙∙∙π stacking interactions are responsible to extend the supramolecular network of the complex. Analysis of the finger print plots suggest that H∙∙∙H and H∙∙∙C contacts are major interaction for stabilizing the molecular crystal.
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揭示新型芘基 Hg(II)-complex 的强超分子组装:Hirshfeld 表面、FMO 和分子静电位 (MEP) 分析的启示
通过单晶 X 射线衍射(SC-XRD)分析,合成了一种罕见的芘基配位化合物 Hg(II) [Hg(L) 2 ] ( 1 ) (其中,HL = 2-((Pyren-1-ylmethylene)amino)benzenethiol)。晶体分析表明,复合物 1 具有跷跷板几何形状,HL 作为双齿配体与金属离子配位。π∙∙∙π和CH∙∙∙π相互作用等弱作用力对自组装过程的影响似乎非常重要。使用混合基集的 DFT 计算预测了该复合物的电子结构。DFT 计算得出的结构参数与 XRD 实验得出的参数十分吻合。通过前沿分子轨道分析评估了复合物的分子反应性和稳定性。分子静电位(MEP)评估显示了亲电和亲核反应位点。Hirshfeld 表面分析清楚地表明,CH∙∙∙π 相互作用和 π∙∙∙π 堆积相互作用是扩展复合物超分子网络的原因。指纹图谱分析表明,H∙∙∙H 和 H∙∙∙C 接触是稳定分子晶体的主要相互作用。
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