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同配二硫酮铁（III/II）配合物的合成、光谱、氧化还原及结构性质

Syntheses, spectroscopic, redox, and structural properties of homoleptic Iron(III/II) dithione complexes.

作者信息

Colston Kyle J, Dille Sara A, Mogesa Benjamin, Brant Jacilynn, Nemykin Victor N, Zeller Matthias, Basu Partha

机构信息

Department of Chemistry and Chemical Biology, Indiana University-Purdue University Indianapolis IN 46202 USA

Department of Chemistry and Biochemistry, Duquesne University Pittsburgh PA 15282 USA.

出版信息

RSC Adv. 2020 Oct 16;10(63):38294-38303. doi: 10.1039/d0ra07371g. eCollection 2020 Oct 15.

DOI:10.1039/d0ra07371g
PMID:35517554
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9057267/
Abstract

Two sets of Fe dithione complexes [Fe( PrDt)][PF] ([1][PF]), [Fe(MeDt)][PF] ([2][PF]), and [Fe( PrDt)][PF] ([3][PF]), [Fe(MeDt)][PF] ([4][PF]), and compound [Fe( PrDt)][FeCl][PF] ([3][FeCl][PF]) were synthesized from ,'-diisopropyl piperazine-2,3-dithione ( PrDt) and ,'-dimethyl piperazine-2,3-dithione (MeDt) ligands. Complexes [1][PF]-[4][PF] have been characterized by NMR, IR, and UV-visible spectroscopies, and by electrochemistry. The molecular structures of [2][PF] and [3][FeCl][PF] have been determined by X-ray crystallography. Complexes [2][PF] and [3][FeCl][PF] both crystallized in the monoclinic space group 2/. Both complexes exhibit distorted octahedral geometry and the three coordinated ligands in each complex exhibit different dithione folding. Complexes [1][PF]-[4][PF] exhibit a single Fe based couple and three quasi-reversible ligand-based redox couples. The electronic spectra of [1][PF]-[4][PF] show intense MLCT bands that indicate strong mixing between metal and ligand orbitals. DFT calculations were used to provide a framework for understanding the electronic origin of their redox chemistry and spectroscopic features.

摘要

由α,α'-二异丙基哌嗪-2,3-二硫酮（αPrDt）和α,α'-二甲基哌嗪-2,3-二硫酮（MeDt）配体合成了两组二硫代二酮铁配合物[Fe(αPrDt)][PF]（[1][PF]）、[Fe(MeDt)][PF]（[2][PF]），以及[Fe(αPrDt)][PF]（[3][PF]）、[Fe(MeDt)][PF]（[4][PF]）和化合物[Fe(αPrDt)][FeCl][PF]（[3][FeCl][PF]）。配合物[1][PF]-[4][PF]已通过核磁共振、红外和紫外可见光谱以及电化学进行了表征。[2][PF]和[3][FeCl][PF]的分子结构已通过X射线晶体学确定。[2][PF]和[3][FeCl][PF]均结晶于单斜空间群P21/c。两种配合物均呈现扭曲的八面体几何构型，且每个配合物中的三个配位配体呈现不同的二硫酮折叠形式。配合物[1][PF]-[4][PF]表现出一个基于铁的电对和三个准可逆的基于配体的氧化还原电对。[1][PF]-[4][PF]的电子光谱显示出强烈的MLCT带，表明金属和配体轨道之间有强烈的混合。密度泛函理论计算用于为理解其氧化还原化学和光谱特征的电子起源提供一个框架。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c57d/9057267/dde94f0f09cf/d0ra07371g-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c57d/9057267/a2c71157a479/d0ra07371g-f1.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c57d/9057267/9c19d523d517/d0ra07371g-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c57d/9057267/dde94f0f09cf/d0ra07371g-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c57d/9057267/a2c71157a479/d0ra07371g-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c57d/9057267/e37bb360ecbb/d0ra07371g-f2.jpg
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