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含1-(2-嘧啶基)哌嗪的两种单核钴配合物中的变磁性和倾斜反铁磁有序。 Hirshfeld表面分析和理论研究。

Metamagnetism and canted antiferromagnetic ordering in two monomeric Co complexes with 1-(2-pyrimidyl)piperazine. Hirshfeld surface analysis and theoretical studies.

作者信息

Hannachi Anissa, El Bakri Youness, Saravanan Kandasamy, Gómez-García Carlos J, Abuelizz Hatem A, Al-Salahi Rashad, Smirani Wajda

机构信息

Laboratory of Material Chemistry, Faculty of Sciences of Bizerte, University of Carthage 7021 Zarzouna Bizerte Tunisia

Department of Theoretical and Applied Chemistry, South Ural State University Lenin Prospect 76 Chelyabinsk 454080 Russian Federation

出版信息

RSC Adv. 2024 Apr 10;14(16):11557-11569. doi: 10.1039/d4ra00716f. eCollection 2024 Apr 3.

DOI:10.1039/d4ra00716f
PMID:38601708
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11004733/
Abstract

Here we present the magnetic properties of two cobalt complexes formulated as: [Co(SCN)(L)] (1) and (HL)[Co(SCN)]·HO (2) (L = 1-(2-pyrimidyl)piperazine). The two compounds contain isolated tetrahedral Co complexes with important intermolecular interactions that lead to the presence of a canted antiferromagnetic order below 11.5 and 10.0 K, with coercive fields at 2 K of 38 and 68 mT, respectively. Theoretical calculations have been used to explain this behaviour. Hirshfeld surface analysis shows the presence of strong intermolecular interactions in both compounds. The crystal geometries were used for geometry optimization using the DFT method. From the topological properties, electrostatic potential maps and molecular orbital analysis, information about the noncovalent interaction and chemical reactivity was obtained.

摘要

在此，我们展示了两种钴配合物的磁性，其化学式为：[Co(SCN)(L)] (1) 和 (HL)[Co(SCN)]·H₂O (2)（L = 1-(2-嘧啶基)哌嗪）。这两种化合物包含孤立的四面体钴配合物，具有重要的分子间相互作用，导致在11.5 K和10.0 K以下存在倾斜反铁磁序，在2 K时的矫顽场分别为38和68 mT。已使用理论计算来解释这种行为。 Hirshfeld表面分析表明两种化合物中均存在强分子间相互作用。晶体几何结构用于使用DFT方法进行几何优化。从拓扑性质、静电势图和分子轨道分析中，获得了有关非共价相互作用和化学反应性的信息。

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本文引用的文献

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