Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and DFT Calculations of Ni(II) Complex with 3,3′-(-(pentane-3,3-diylbis(1H-pyrrole-5,2-diyl))bis(diazene-2,1-diyl))Dipyridine

IF 0.4 4区化学 Q4 CRYSTALLOGRAPHY

Journal of Chemical Crystallography Pub Date : 2023-09-27 DOI:10.1007/s10870-023-00994-0

Jialin Sun, Ying Sun, Zhenming Yin

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Abstract

A Ni(II) complex of 3,3′-(-(pentane-3,3-diylbis(1H-pyrrole-5,2-diyl))bis(diazene-2,1-diyl)) dipyridine, NiL, has been synthesized and characterized. In the crystal, the Ni(II) ion is in square-planar geometry by coordinating to two pyrrole nitrogen atoms and two azo nitrogen atoms. Anagostic C–H···Ni interactions, as well as C–H···N hydrogen bond were found play important role in the self-assembly of the complex molecules. The intermolecular interactions were evaluated by Hirshfeld surface analysis. Frontier molecular orbitals (HOMO and LUMO), their energy gap and associated reactive parameters were calculated to understand the properties of the complex. UV–Vis spectrum of the complex were also performed.

Graphical Abstract

Anagostic C–H···Ni interactions were found play important role in the crystal of the Ni(II) complex with 3,3'-(-(pentane-3,3-diylbis(1H-pyrrole-5,2-diyl))bis(diazene-2,1-diyl)) dipyridine.

Abstract Image

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3,3′-(-(戊烷-3,3-二基双(1H-吡咯-5,2-二基))双(重氮-2,1-二基))二吡啶 Ni(II) 复合物的合成、晶体结构、Hirshfeld 表面分析和 DFT 计算

我们合成并表征了 3,3′-(-(戊烷-3,3-二基双(1H-吡咯-5,2-二基))双(偶氮-2,1-二基))二吡啶的 Ni(II) 复合物 NiL。在晶体中，Ni(II) 离子与两个吡咯氮原子和两个偶氮氮原子配位，呈方形平面几何结构。研究发现，C-H-Ni 间的配位相互作用以及 C-H-N 氢键在复合物分子的自组装过程中发挥了重要作用。通过 Hirshfeld 表面分析评估了分子间的相互作用。通过计算前沿分子轨道（HOMO 和 LUMO）、它们的能隙以及相关的反应参数，了解了复合物的性质。图解摘要在 3,3'-(-(戊烷-3,3-二基双(1H-吡咯-5,2-二基))双(二氮烯-2,1-二基))二吡啶的 Ni(II) 复合物晶体中，发现 C-H-Ni 的负离子相互作用起着重要作用。

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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.