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合成、表征、晶体结构及含大体积金刚烷配体的新型正方形平面 Cu(II) 配合物的密度泛函理论研究。

Synthesis, Characterization, Crystal Structure, and DFT Study of a New Square Planar Cu(II) Complex Containing Bulky Adamantane Ligand.

机构信息

Department of Chemistry, Faculty of Science, the University of Jordan, Amman 11942, Jordan.

出版信息

Molecules. 2018 Mar 20;23(3):701. doi: 10.3390/molecules23030701.

DOI:10.3390/molecules23030701
PMID:29558380
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6016995/
Abstract

A copper complex with square planar geometry, [(L)CuBr₂] (), (L = -(furan-2-ylmethylene)adamantne-1-carbohydrazide) has been synthesized and characterized by Fourier transfer infrared (FTIR) spectroscopy, elemental analysis, mass spectrometry, and single crystal X-ray diffraction. The crystal of is solved as monoclinic, space group P2₁/m with unit cell parameters: = 10.8030(8), = 6.6115(8), = 12.1264(12) Å, = 101.124(8)°, V = 849.84(15) ų, Z = 2, and R₁ = 0.0751 with wR₂ = 0.1581 (I > 2 σ). The structure of shows intramolecular hydrogen bonding between the N-H and the furan oxygen which stabilizes the configuration of the complex. Furthermore, inside the lattice there are other weak interactions between bromo ligands and the ligand L. DFT calculations where performed to study the stability of this geometry.

摘要

一种具有平面正方形几何形状的铜配合物，[(L)CuBr₂]（），（L = -（呋喃-2-亚甲基）金刚烷-1-甲酰肼）已通过傅里叶变换红外（FTIR）光谱、元素分析、质谱和单晶 X 射线衍射进行了合成和表征。的晶体解析为单斜晶系，空间群 P2₁/m，晶胞参数为：= 10.8030(8)，= 6.6115(8)，= 12.1264(12) Å，= 101.124(8)°，V = 849.84(15) ų，Z = 2，和 R₁ = 0.0751，wR₂ = 0.1581（I > 2 σ）。的结构显示了分子内氢键，其中 N-H 和呋喃氧之间形成氢键，稳定了配合物的构型。此外，在晶格内，溴配体和配体 L 之间还存在其他弱相互作用。进行了密度泛函理论（DFT）计算，以研究这种几何形状的稳定性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6274/6016995/00b34efa2438/molecules-23-00701-g005a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6274/6016995/e753f01f6de0/molecules-23-00701-sch001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6274/6016995/1effc980c97a/molecules-23-00701-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6274/6016995/6171c0fd02c0/molecules-23-00701-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6274/6016995/f802b7f30367/molecules-23-00701-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6274/6016995/a50a48c029d4/molecules-23-00701-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6274/6016995/00b34efa2438/molecules-23-00701-g005a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6274/6016995/e753f01f6de0/molecules-23-00701-sch001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6274/6016995/1effc980c97a/molecules-23-00701-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6274/6016995/6171c0fd02c0/molecules-23-00701-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6274/6016995/f802b7f30367/molecules-23-00701-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6274/6016995/a50a48c029d4/molecules-23-00701-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6274/6016995/00b34efa2438/molecules-23-00701-g005a.jpg

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