Abstract

Bithiazole is considered as a domain of bleomycin which is countered as a chemotherapeutic drug to treat many types of cancer. Hence, the trend towards the design of model compounds containing the bithiazole moiety is increased recently. In this regard, the 2,2′-diamino-5,5′-dimethyl-4,4′-bithiazole organic ligand (L) is synthesized via a condensation reaction of 3,4-diaminobenzophenone with 2,3-butanedione monoxime. Moreover, its zinc(II) complex [Zn(L)₃](NO₃)₂CH₃OH (ZnL₃) is synthesized and subsequently characterized by various analytical techniques, including Infrared spectroscopy, proton nuclear magnetic resonance, carbon nuclear magnetic resonance, thermal gravimetric-differential thermal analysis, and single crystal X-ray diffraction. Based on single crystal X-ray data, the ZnL₃ complex belongs to the triclinic system with the space group P-1. In ZnL₃, one of L ligands acts as a monodentate ligand to form the five-coordinated Zn(II) complex, giving a distorted trigonal bipyramidal geometry around the metal atom. Finally, UV-Vis and fluorescence spectroscopy is used to investigate the photophysical properties of the material explained via density functional theory.

中文翻译：

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一种新型三角双锥锌 (II) 复合物的合成、晶体结构和 DFT 见解

摘要

联噻唑被认为是博来霉素的一个领域，它被视为一种化学治疗药物来治疗多种类型的癌症。因此，最近设计含有联噻唑部分的模型化合物的趋势有所增加。在这方面，2,2'-二氨基-5,5'-二甲基-4,4'-联噻唑有机配体（L）是通过3,4-二氨基二苯甲酮与2,3-丁二酮一肟的缩合反应合成的。此外，其锌(II)络合物[Zn(L) ₃ ](NO ₃ ) ₂ CH ₃ OH ( ZnL ₃) 被合成并随后通过各种分析技术进行表征，包括红外光谱、质子核磁共振、碳核磁共振、热重差热分析和单晶 X 射线衍射。根据单晶X射线数据，ZnL _{3 配合}物属于空间群P -1的三斜晶系。在ZnL _{3 中}，L配体之一作为单齿配体形成五配位的 Zn(II) 配合物，在金属原子周围产生扭曲的三角双锥几何形状。最后，UV-Vis 和荧光光谱用于研究通过密度泛函理论解释的材料的光物理特性。