金（III）与四-（4-氰苯基）卟啉配合物的晶体结构

IF 1.2 4区化学 Q4 CHEMISTRY, INORGANIC & NUCLEAR Journal of Structural Chemistry Pub Date : 2024-12-27 DOI:10.1134/S0022476624120175

E. E. Bardina, E. V. Makotchenko, K. P. Birin, E. S. Shremzer, I. A. Baidina, T. S. Sukhikh, A. S. Novikov, Yu. G. Gorbunova, A. L. Gushchin

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引用次数: 0

摘要

用单晶x射线衍射测定了金（III）与组成为[Au(TCNPP)][AuCl4]·DMF的四-（4-氰苯基）卟啉配合物的晶体结构。该结构包含一个配合物[Au(TCNPP)]+阳离子和一个配合物[AuCl4] -阴离子，其中金（III）原子处于典型的方形环境中；分别为AuN4和AuCl4协调核。上述络合离子之间揭示了短分子间Au⋯Au和Au⋯Cl接触，其性质通过密度泛函理论（ωB97XD/DZP-DKH）和Bader的电子密度分布拓扑分析（QTAIM）中的量子化学计算进行了研究。

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Crystal Structure of the Gold(III) Complex with Tetrakis-(4-cyanophenyl)Porphyrin

The crystal structure of a new complex of gold(III) with tetrakis-(4-cyanophenyl)porphyrin of composition [Au(TCNPP)][AuCl₄]·DMF is determined by single crystal X-ray diffraction. The structure contains a complex [Au(TCNPP)]⁺ cation and a complex [AuCl₄]^– anion in which the gold(III) atom is in the typical square environment; AuN₄ and AuCl₄ coordination cores respectively. Short intermolecular Au⋯Au and Au⋯Cl contacts are revealed between the mentioned complex ions whose nature is studied by quantum chemical calculations within the density functional theory (ωB97XD/DZP-DKH) and Bader’s topological analysis of the electron density distribution (QTAIM).

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来源期刊

Journal of Structural Chemistry 化学-无机化学与核化学

CiteScore

1.60

自引率

12.50%

发文量

142

审稿时长

8.3 months

期刊介绍： Journal is an interdisciplinary publication covering all aspects of structural chemistry, including the theory of molecular structure and chemical bond; the use of physical methods to study the electronic and spatial structure of chemical species; structural features of liquids, solutions, surfaces, supramolecular systems, nano- and solid materials; and the crystal structure of solids.