铜(II)/钾(I)希夫碱配合物中共轭键相互作用的实验和理论研究

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta Pub Date : 2024-08-22 DOI:10.1016/j.ica.2024.122323

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引用次数: 0

摘要

我们合成了一种铜（II）/钾（I）希夫碱聚合物配合物，并对其进行了表征。该化合物使用了萨伦型 N2O2O2′供体隔室席夫碱配体，其中铜（II）位于 N2O2 内核，钾（I）位于 O2O2′外核。单晶 X 射线分析表明，无序溴原子的意外形成导致了 Cu⋯Br π-空穴共价键（CiB）相互作用。利用 DFT 计算、QTAIM 和 ELF 研究对 CiB 相互作用的能量学进行了合理的解释。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

An experimental and theoretical study of coinage bond interaction in a copper(II)/potassium(I) Schiff base complex

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An experimental and theoretical study of coinage bond interaction in a copper(II)/potassium(I) Schiff base complex

A copper(II)/potassium(I) Schiff base polymeric complex has been synthesized and characterized. Salen-type N₂O₂O₂′ donor compartmental Schiff base ligand has been used where copper(II) resides in the inner N₂O₂ core and potassium (I) sits in the outer O₂O₂′ core. Single crystal X-ray analysis revealed that the unintended formation of a disordered bromine atom led to Cu⋯Br π-hole coinage bond (CiB) interaction. The energetics regarding the CiB interactions have been rationalized using DFT calculations, QTAIM, and ELF study.

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来源期刊

Inorganica Chimica Acta 化学-无机化学与核化学

CiteScore

6.00

自引率

3.60%

发文量

440

审稿时长

35 days

期刊介绍： Inorganica Chimica Acta is an established international forum for all aspects of advanced Inorganic Chemistry. Original papers of high scientific level and interest are published in the form of Articles and Reviews. Topics covered include: • chemistry of the main group elements and the d- and f-block metals, including the synthesis, characterization and reactivity of coordination, organometallic, biomimetic, supramolecular coordination compounds, including associated computational studies; • synthesis, physico-chemical properties, applications of molecule-based nano-scaled clusters and nanomaterials designed using the principles of coordination chemistry, as well as coordination polymers (CPs), metal-organic frameworks (MOFs), metal-organic polyhedra (MPOs); • reaction mechanisms and physico-chemical investigations computational studies of metalloenzymes and their models; • applications of inorganic compounds, metallodrugs and molecule-based materials. Papers composed primarily of structural reports will typically not be considered for publication.