Abstract A new Zn(II) complex with the monodentate ligand 2,6-dimethylpyrimidin-4-(1H)-one, [ZnCl(C6H8N2O)2H2O]NO3·H2O, has been prepared and characterized by single crystal X-ray diffraction, elemental analysis, CP–MAS NMR and IR spectroscopy. The Zn(II) cation is tetra-coordinated, in a distorted tetrahedral fashion, by two nitrogen atoms of two organic ligands, one water oxygen atom and one chlorine atom. In the atomic arrangement, the [ZnCl(C6H8N2O)2H2O]+ neighbor complexes are connected to each other via O–H ….O, O–H⋯Cl and N–H⋯O hydrogen bonds to form a ribbon running along the b-axis direction. The ribbons are interconnected by the nitrate anions via O–H⋯O and N4–H⋯O hydrogen bonds to form layers parallel to (10 2 ‾ ) plane. Intermolecular interactions were investigated by Hirshfeld surfaces. Globally, the structure is maintained primarily by the metal atom coordination as well as strong and weak (O,N,C)–H⋯O hydrogen bonds and C–H … π interactions. Besides a few strong electrostatic interactions (coordination and H-bonds), the nitrate and chloride anions are surrounded by many electropositive CH3 groups. The 13C and 15N CP–MAS NMR spectra are discussed and the vibrational absorption bands were identified by infrared spectroscopy. Electronic properties such as HOMO and LUMO energies were derived.

中文翻译：

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具有 2,6-二甲基嘧啶-4-(1H)-one 配体的新型 Zn(II) 配合物的 Hirshfeld 表面分析、晶体结构和物理化学研究

摘要 制备了具有单齿配体 2,6-二甲基嘧啶-4-(1H)-one 的新型 Zn(II) 配合物 [ZnCl(C6H8N2O)2H2O]NO3·H2O，并通过单晶 X 射线衍射表征，元素分析，CP-MAS 核磁共振和红外光谱。Zn(II) 阳离子以扭曲的四面体方式由两个有机配体的两个氮原子、一个水氧原子和一个氯原子四配位。在原子排列中，[ZnCl(C6H8N2O)2H2O]+ 相邻配合物通过 O–H….O、O–H⋯Cl 和 N–H⋯O 氢键相互连接，形成沿 b - 轴方向。条带通过硝酸根阴离子通过 O-H⋯O 和 N4-H⋯O 氢键相互连接，形成平行于 (10 2 ‾ ) 平面的层。通过 Hirshfeld 表面研究分子间相互作用。在全球范围内，该结构主要由金属原子配位以及强弱 (O,N,C)-H⋯O 氢键和 C-H … π 相互作用维持。除了一些强静电相互作用（配位键和 H 键）外，硝酸根和氯根阴离子还被许多带正电的 CH3 基团包围。讨论了 13C 和 15N CP-MAS NMR 光谱，并通过红外光谱识别了振动吸收带。导出了诸如 HOMO 和 LUMO 能量等电子特性。讨论了 13C 和 15N CP-MAS NMR 光谱，并通过红外光谱识别了振动吸收带。导出了诸如 HOMO 和 LUMO 能量等电子特性。讨论了 13C 和 15N CP-MAS NMR 光谱，并通过红外光谱识别了振动吸收带。导出了诸如 HOMO 和 LUMO 能量等电子特性。