Electronic Transitions in Different Redox States of Trinuclear 5,6,11,12,17,18‐Hexaazatrinaphthylene‐Bridged Titanium Complexes: Spectroelectrochemistry and Quantum Chemistry,ChemPhysChem

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Electronic Transitions in Different Redox States of Trinuclear 5,6,11,12,17,18‐Hexaazatrinaphthylene‐Bridged Titanium Complexes: Spectroelectrochemistry and Quantum Chemistry
ChemPhysChem ( IF 2.3 ) Pub Date : 2020-11-18 , DOI: 10.1002/cphc.202000891
Aleksandra Markovic ₁ , Luca Gerhards ₁ , Pia Sander ₁ , Carsten Dosche ₁ , Thorsten Klüner ₁ , Rüdiger Beckhaus ₁ , Gunther Wittstock ₁

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The Cover Feature shows the trinuclear [(Cp₂Ti)₃HATN(Ph)₆] complex exhibiting six 1e^‐ oxidations and three 1e^‐ reductions in voltammetry (Cover art by Luca Gerhards, Carl von Ossietzky University of Oldenburg). First principle calculations on TDDFT and CASSCF levels show that the ground state is formed by spin states of different multiplicity explaining the observed electronic transitions in the UV‐vis‐NIR ranges. More information can be found in the Article by Gunther Wittstock and co‐workers.

中文翻译：

三核5,6,11,12,17,18-六氮杂萘并萘-桥联钛配合物的不同氧化还原态的电子跃迁：光谱电化学和量子化学

封面特征示出了三核[（CP ₂的Ti）₃ HATN（PH）₆ ]络合物参展6个1E ^-氧化三个1E ^-在伏安减量（封面艺术由Luca Gerhards，奥登堡的卡尔·冯·奥西茨基大学）。对TDDFT和CASSCF含量的第一原理计算表明，基态是由不同多重性的自旋态形成的，这解释了在UV-vis-NIR范围内观察到的电子跃迁。可以在Gunther Wittstock及其同事的文章中找到更多信息。

更新日期：2020-11-18

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