A novel iodo bridged 1D CuI coordination polymer containing N,N-bidentate Schiff base ligand: Synthesis, structure, theoretical studies, electrochemical properties, and catalytic activity in the synthesis of tetrahydropyrimidines

化学 齿合度 席夫碱 配体(生物化学) 结晶学 分子间力 电化学 晶体结构 催化作用 循环伏安法 分子 物理化学 有机化学 生物化学 受体 电极
作者
Hadi Kargar,Mehdi Fallah‐Mehrjardi,Majid Moghadam,Akbar Omidvar,Hamid Reza Zare‐Mehrjardi,Necmi Dege,Muhammad Ashfaq,Khurram Shahzad Munawar,Muhammad Nawaz Tahir
出处
期刊:Polyhedron [Elsevier BV]
卷期号:249: 116754-116754 被引量:10
标识
DOI:10.1016/j.poly.2023.116754
摘要

In this study, a new 1D polymeric Cu(I) complex [Cu(L2Cl)I]n, where L = N,N′-bis(2-chlorobenzylidene)ethane-1,2-diamine, was synthesized and characterized using different analytical approaches, comprising 1H NMR, FT-IR, and CHN analysis. The geometrical features of the complex were determined through the single crystal X-ray diffraction (SC-XRD) method, which revealed that the copper atom is coordinated to the N atoms of the Schiff base. The bond angles surrounding Cu(I) ion indicated a somewhat distorted trigonal planar geometry of the complex. Hirshfeld surface analysis (HSA) was used to investigate the non-covalent intermolecular interactions, while theoretical studies were conducted utilizing DFT with B3P86/Def2-TZVP level of theory. The consistency between theoretical findings and experimental bond lengths of the [Cu(L2Cl)I]n confirmed the reliability of the theoretical conclusions. To better understand the intermolecular charge transfer features of the [Cu(L2Cl)I]n, the natural bond orbital as well as Atoms in Molecules analyses were also performed. The electrochemical behavior of the Cu(I) complex was explored at 25 °C using cyclic voltammetry in a pH 7.0 buffered solution. It is established that the quasi-reversible mechanism is consistent with the Cu(II)/Cu(I) redox system. Additionally, the catalytic action of this complex as a new catalyst was evaluated in the synthesis of derivatives of tetrahydropyrimidine by reacting 1,3-propylenediamine with various aryl nitriles under conventional thermal conditions.
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