A new heterocyclic ligand, L [4-(1-methylimidazole)-2,6-di(pyrazinyl)pyridine] has been synthesized and characterized by adequate spectroscopic methods. The title ligand (L) was then utilized for synthesizing a new complex, namely, [Cu(L)(NCS)(SCN)]·H₂O (complex 1) and crystallographically characterised by single-crystal X-ray analysis. In the solid state, the complex unit is stabilized through various hydrogen bonding interactions along with π···π stacking and lone pair···π interactions that lead the molecules to generate diverse supramolecular architectures. Interestingly, the complex exhibits weak S···S interaction which has significant contribution in the solid state crystal packing. All the intermolecular interactions that are involved within the structure are quantified through Hirshfeld surface analyses and confirmed by Bader’s theory of ‘atoms-in-molecules’ (AIM). Finally, an interaction energy analysis was carried out to study the interactions between pairs of molecules.

Graphical Abstract

The present article reports the synthesis, structural elucidation mentioning the role of supramolecular interactions (π···π stacking, lone pair···π and S···S interactions) and theoretical rationalization [quantified through Hirshfeld surface analyses and confirmed by Bader’s theory of ‘atoms-in-molecules’ (AIM)] of a new dithiocyanato-κ-N, κ-S-copper (II) complex derived from heterocyclic ligand, 4-(1-methylimidazole)-2,6-di(pyrazinyl)pyridine.

中文翻译：

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新型二硫氰酸基-κ-N、κ-S-铜 (II) 复合物的合成、结构和超分子特征：通过计算研究获得的见解

合成了一种新的杂环配体L [4-(1-甲基咪唑)-2,6-二(吡嗪基)吡啶]，并通过适当的光谱方法对其进行了表征。然后利用标题配体 ( L ) 合成了一种新的络合物，即 [Cu( L )(NCS)(SCN)]·H ₂ O（络合物1) 并通过单晶 X 射线分析进行晶体学表征。在固态下，复杂单元通过各种氢键相互作用以及 π···π 堆叠和孤对···π 相互作用而稳定，从而导致分子产生不同的超分子结构。有趣的是，配合物表现出弱的S···S相互作用，这对固态晶体堆积有重要贡献。结构中涉及的所有分子间相互作用都通过 Hirshfeld 表面分析进行了量化，并通过 Bader 的“分子中的原子”(AIM) 理论得到了证实。最后，进行了相互作用能分析以研究分子对之间的相互作用。

图形概要

本文报告了合成、结构阐明，其中提到了超分子相互作用（π···π 堆叠、孤对···π 和 S···S 相互作用）和理论合理化 [通过 Hirshfeld 表面分析量化并由 Bader 确认“分子中的原子”理论 (AIM)] 的一种新的二硫氰基-κ-N, κ-S-铜 (II) 复合物衍生自杂环配体, 4-(1-甲基咪唑)-2,6-di(吡嗪基）吡啶。