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Synthesis, characterisation and electrochemical properties of Cr(0) aminocarbene complexes containing condensed heteroaromatic moiety
Journal of Organometallic Chemistry ( IF 2.1 ) Pub Date : 2019-11-15 , DOI: 10.1016/j.jorganchem.2019.121023
Miroslava Guricová , Tomáš Tobrman , Martin Pižl , Simona Žižková , Irena Hoskovcová , Dalimil Dvořák

The series of new aminocarbene complexes of chromium(0) containing condensed benzo-heteroaromatic substituents (N-methylindol-2-yl (1), N-methylindol-3-yl (1a), benzofuran-2-yl (2) and benzothien-2-yl (3)) were synthesised and fully characterised. The crystal structure of 3 was elucidated from single-crystal x-ray diffraction. Cyclic voltammetry was used to determine oxidation and the reduction properties of the synthesised compounds. The experimental results were compared with quantum chemical calculations performed with the density functional theory. The results show similar trends as other five-membered heterocyclic carbenes published previously. The first oxidation potentials are, in decreasing order, 2, 3 and 1. The oxidation potential of 1a is approximately 100 mV lower than that of 1. The reduction proceeds easily for 2 and 3 with close reduction potential values (−1.62 V and −1.63 V). On the other hand, the reduction of 1 and 1a is more difficult (−1.92 V and −2.07 V).



中文翻译:

含稠合杂芳族基团的Cr(0)氨基碳烯配合物的合成,表征和电化学性能

含稠合苯并-杂芳族取代基(N-甲基吲哚-2-基(1),N-甲基吲哚-3-基(1a),苯并呋喃-2-基(2)和苯并噻吩的铬(0)的一系列新的氨基碳烯配合物合成了-2-基(3))并进行了全面表征。由单晶X射线衍射阐明了3的晶体结构。循环伏安法用于测定合成化合物的氧化和还原性能。将实验结果与使用密度泛函理论进行的量子化学计算进行了比较。结果显示出与以前发布的其他五元杂环卡宾类似的趋势。第一氧化电位按降序排列2311a的氧化电位比1的氧化电位低约100 mV 。对于23来说,还原很容易进行,还原电位值接近(-1.62 V和-1.63 V)。另一方面,减小11a更困难(-1.92 V和-2.07 V)。

更新日期:2019-11-15
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