Crystal Structure and DFT Studies of Bis{(E)-2,4-di-tert-butyl-6-((2-fluorophenylimino)methyl) phenolato-N, O-}copper(II)

IF 0.6 4区化学 Q4 CRYSTALLOGRAPHY

Journal of Chemical Crystallography Pub Date : 2025-06-12 DOI:10.1007/s10870-025-01053-6

Gökhan Alpaslan, Halil Gökce, Yelda Bingöl Alpaslan, Mustafa Macit, Namık Özdemir

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引用次数: 0

Abstract

A novel transition metal complex was synthesized from the reaction between the copper(II)acetate and the Schiff base ligand (E)-2,4-di-tert-butyl-6-((2-fluorophenylimino)methyl)phenol. The title complex was structurally characterized by single crystal X-ray diffraction technique. Crystallographic analysis revealed that the copper(II) center in the investigated complex is four-coordinate, consisting of two imine nitrogen atoms and two phenolic oxygen atoms from two bidentate Schiff bases. The coordination geometry is a distorted seesaw configuration with a τ4 index of 0.33. Hirshfeld surface analysis was employed to investigate the intermolecular contacts within the crystal structure using 3D d_norm surface and 2D fingerprint histograms. The fingerprint plots indicated that the dominant contacts were Van der Waals interactions (H···H, 74.3%), with C···H and H···F interactions also contributing significantly to the overall packing. Density functional theory calculations with the B3LYP/LanL2DZ level were used to calculate the molecular geometric structure of the Cu(II) complex in the ground state. The calculated values were compared with the crystallographic one. Additionally, Natural Bond Orbital (NBO) analysis was performed using the same basis set. The electronic properties of the atoms within the coordination environment and their hyperconjugative interactions were evaluated using NBO analysis.

Graphical Abstract

In this study, the synthesis of a copper(II) complex compound, some DFT calculations, single-crystal X-ray and Hirshfeld surface analyses were performed and interpreted

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双{(E)-2,4-二叔丁基-6-（（2-氟苯基）甲基）苯酚- n， O-}铜（II）的晶体结构和DFT研究

以醋酸铜（II）与席夫碱配体(E)-2,4-二叔丁基-6-（（2-氟苯基）甲基）苯酚为配合物，合成了一种新型过渡金属配合物。用单晶x射线衍射技术对标题配合物进行了结构表征。晶体学分析表明，配合物中的铜（II）中心为四坐标结构，由两个亚胺氮原子和两个双齿席夫碱的酚氧原子组成。配位几何是一个扭曲的跷跷板构型，τ4指数为0.33。采用Hirshfeld表面分析方法，利用三维dnorm表面和二维指纹直方图研究晶体结构中的分子间接触。指纹图谱显示，主要接触是范德华相互作用（H··H, 74.3%）， C··H和H··F相互作用对整体堆积也有显著影响。采用B3LYP/LanL2DZ能级的密度泛函理论计算，计算了Cu（II）配合物在基态下的分子几何结构。将计算值与晶体学值进行了比较。此外，使用相同的基集进行自然键轨道（NBO）分析。用NBO分析评价了配位环境下原子的电子性质及其超共轭相互作用。在本研究中，对铜（II）配合物的合成、DFT计算、单晶x射线和Hirshfeld表面分析进行了分析和解释

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来源期刊

Journal of Chemical Crystallography 化学-光谱学

CiteScore

1.50

自引率

12.50%

发文量

审稿时长

6.3 months

期刊介绍： Journal of Chemical Crystallography is an international and interdisciplinary publication dedicated to the rapid dissemination of research results in the general areas of crystallography and spectroscopy. Timely research reports detail topics in crystal chemistry and physics and their relation to problems of molecular structure; structural studies of solids, liquids, gases, and solutions involving spectroscopic, spectrometric, X-ray, and electron and neutron diffraction; and theoretical studies.