Copper(II) and zinc(II) complexes, [Cu(esct)(4-pico)] (1), [Zn(esct)(5,5′-dmbipy)]·H₂O (2), [Cu(esct)(5,5′-dmbipy)] (3), (where H₂esct = 3-ethoxysalicylaldehye-N⁴-cyclohexylthiosemicarbazone) were synthesized by reacting copper acetate/zinc acetate with the thiosemicarbazone derivative (H₂esct) along with heterocyclic bases. The thiosemicarbazone forms doubly deprotonated anions in all the complexes to coordinate via thiolate S, azomethine N and phenolate O atoms. The complexes were characterized by various spectroscopic techniques like infrared, UV–vis, ¹H NMR and EPR spectra. The single crystal XRD studies confirmed the structures. All the three complexes got crystallized in triclinic space group P \(\overline{1 }.\) Complexes are found to have four, five and six coordination around the metal center. The importance of van der Waals interactions in them is explained by Hirshfeld surface analysis. We have used Density Functional Theory (DFT) methods and optimized ground states of the studied complexes using the Gaussian 09 package. Electrostatic potential plots of complexes were investigated. Further, docking studies were carried out with various Epidermal Growth Factor Receptor (EGFR) enzymes.

Graphical Abstract

Three mixed ligand Cu(II) and Zn(II) complexes prepared from a thiosemicarbazone showed interesting geometries and structures

中文翻译：

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以杂环碱为配体的缩氨基硫脲的金属配合物：光谱表征、晶体结构、DFT 和计算机对接研究

铜(II)和锌(II)络合物, [Cu(esct)(4-pico)] ( 1 ), [Zn(esct)(5,5′-dmbipy)]·H ₂ O ( 2 ), [Cu (esct)(5,5'-dmbipy)] ( 3 ), (其中H ₂ esct = 3-乙氧基水杨醛-N ⁴ -环己基缩氨基硫脲)通过乙酸铜/乙酸锌与缩氨基硫脲衍生物(H ₂ esct)反应合成具有杂环碱基。缩氨基硫脲在所有配合物中形成双去质子化阴离子，通过硫醇盐 S、甲亚胺 N 和酚盐 O 原子进行配位。通过各种光谱技术对配合物进行了表征，如红外、紫外-可见、¹ H NMR 和 EPR 光谱。单晶 XRD 研究证实了该结构。所有三种配合物均在三斜空间群P \(\overline{1 }.\)中结晶，发现配合物在金属中心周围有四、五和六配位。赫什菲尔德表面分析解释了范德华相互作用在其中的重要性。我们使用密度泛函理论 (DFT) 方法并使用 Gaussian 09 软件包优化所研究配合物的基态。研究了复合物的静电势图。此外，还用各种表皮生长因子受体（EGFR）酶进行了对接研究。

图形概要

由缩氨基硫脲制备的三种混合配体 Cu(II) 和 Zn(II) 配合物显示出有趣的几何形状和结构