超分子化学
化学
分子间力
非共价相互作用
结晶学
单独一对
分子
晶体结构
超分子组装
分子中的原子
脱质子化
氢键
有机化学
离子
作者
Prantika Das,Samiul Islam,Saikat Kumar Seth
标识
DOI:10.1016/j.molstruc.2024.138088
摘要
The structural study of two synthesized Cu-PDA (Cu = Copper(II), PDA = deprotonated Pyridine-2,6-dicarboxilic acid) complexes has been carried out using single-crystal X-ray diffraction where complex (1) [Cu(PDA)(H2O)2] exhibits one-dimensional (1D) and two-dimensional (2D) supramolecular assemblies and complex (2) [Cu(PDA)(H2PDA)]·H2O exhibits 1D, 2D, and 3D (three-dimensional) supramolecular networks in their solid-state structure with the aid of intermolecular noncovalent interactions. Lone pair···π/π···lone pair networks are exclusively found in both complex (1) and (2). The intermolecular interactions are characterized through Hirshfeld surface analysis and quantified by 2D fingerprint plot. The noncovalent interactions are further characterized by Bader's theory of 'Atoms in Molecules' (AIM) and 'noncovalent interaction' (NCI) plot and the topological parameters at bond critical points (BCPs) have been evaluated. Therefore, the energetic factors to the stabilization of the crystal structure observed experimentally have been obtained by the computational calculations.
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