Abstract

A neutral complex, [bis(2,6-dimethyl-N-((thiophen-2-yl)methylene) benzenamine))]nickel(II) dibromide, has been synthesized and characterized. It was found that Ni(II) center is tetra-coordinated with two bromine atoms and two nitrogen atoms from two monodentate ligands. Single-crystal analysis revealed that supramolecular assembly is mainly maintained by weak non-conventional C–H⋯Br hydrogen bonding, π ^… π and C–H ^… π intercontacts. Additionally, Hirshfeld surfaces were applied to visualize intermolecular interactions and quantify their individual contribution in the crystal packing. DFT-based reactivity calculations estimated the studied system as strong electrophile and/or strong nucleophile in polar organic reactions. Moreover, most reactive sites were predicted theoretically based on molecular electrostatic potential approach.

摘要

合成并表征了一种中性配合物[双（2,6-二甲基-N-（（噻吩-2-基）亚甲基）苯甲胺））]二溴化镍（II）。发现Ni（II）中心与来自两个单齿配体的两个溴原子和两个氮原子四配位。单晶分析表明，超分子组装主要由弱的非常规C–H⋯Br氢键，π ^… π和C–H ^…维持^。 π接触。此外，还应用了Hirshfeld表面来可视化分子间的相互作用并量化其在晶体堆积中的作用。基于DFT的反应性计算将研究的系统估计为极性有机反应中的强亲电体和/或强亲核体。而且，大多数反应位点是根据分子静电势方法从理论上预测的。