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

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发表日期：

2024年12月27日

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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

摘要

Abstract

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).