Quantum Chemical Approaches to Treat MixedValence Systems Realistically for Delocalized and Localized Situations

M Kaupp - MixedValence Systems: Fundamentals, Synthesis …, 2023 - Wiley Online Library
… occurrence of different structural isomers of organic radical cations [43], Koopmans’ paradigm
Simultaneous bridgelocalized and mixed-valence character in diruthenium radical cations

Delocalization-to-Localization Charge Transition in Divinylthiophene-Bridged Biruthenium Complexes as a Function of Length of the Bridging Chain by Both IR …

SL Qian, ML Le, XH Wu, WX Liu, MX Yu… - The Journal of Physical …, 2019 - ACS Publications
… + displays a charge delocalized mixed-valence property as a … (E 2 ) decreased simultaneously
to more negative values, … with significant “bridge-localized” ground-state character, key …

Electronic Communication in MixedValence (MV) Ethynyl, Butadiynediyl, and Polyynediyl Complexes of Iron, Ruthenium, and Other Late Transition Metals

SH Liu, YP Ou, F Hartl - MixedValence Systems …, 2023 - Wiley Online Library
… In general, the bridge-localized radical characteristics often correspond to a dominant non-…
Simultaneous bridge-localized and mixed-valence character in diruthenium radical cations

Benzo [1, 2-b; 4, 5-bʹ] dithiophene-bridged bimetal complexes with different redox-active terminals: Syntheses, characterization and charge delocalization studied by …

YP Ou, F Hu, S Tang, J Yu, J Li, F Zhang… - Journal of Organometallic …, 2017 - Elsevier
Simultaneously, a new strong band at ca. 850 nm emerged … bridged iron ethynylene and
ruthenium vinylene complexes 1 … the largest ΔE value found in ruthenium vinyl complex 2. In the …

Bonding and electronic properties of linear diethynyl oligothienoacene-bridged diruthenium complexes and their oxidized forms

YP Ou, J Zhang, MX Zhang, F Zhang, D Kuang… - Inorganic …, 2017 - ACS Publications
… of central importance to study the mixed-valence (MV) electronic … the characters reflecting
the involvement of the conjugated (… accompanying the strongly bridge-localized oxidation of the …

Multistep oxidation of diethynyl oligophenylamine-bridged diruthenium and diiron complexes

J Zhang, SZ Guo, YB Dong, L Rao, J Yin… - Inorganic …, 2017 - ACS Publications
character. Finally, the third anodic waves in the voltammetric responses of the homo-bimetallic
complexes are associated with the concurrent … In recent years mixed-valence (MV) states …

1, 4-Dimethoxybutadienediyl-bridged diiron compounds in three oxidation states: evaluation of delocalization effects

H Sahnoune, V Mahias, JF Halet, C Lapinte - Organometallics, 2019 - ACS Publications
… co-workers have shown that ruthenium complexes linked by α,… radical cation with a possibly
slightly larger metal character. (… A similar situation was observed for the iron mixed-valence

Long-range intramolecular electronic communication in a trinuclear ruthenium tropolonate complex

J Yoshida, K Kuwahara, K Suzuki, H Yuge - Inorganic Chemistry, 2017 - ACS Publications
… reported dinuclear mixed-valence ruthenium complexes with … the long distance between
ruthenium termini and the presence … to adopt partial vinylidene character upon oxidation to 2a + …

Terpyridine ruthenium–triarylamine asymmetrical mixed-valence systems: Syntheses,(Spectro) electrochemistry and theoretical calculations

Z Lin, Z Li, W Xiao, L Kong, J Xu, Y Xia, X Zhu… - Journal of …, 2023 - Elsevier
… -valence charge transfer analysis of mixed-valence states by the Marcus–… mixed-valence
states was mainly localized on the aryl bridge and NAr 2 and featured the less metal character

Studies of Electronic Structures and Electron Transfer in Bi-and Multi-metallic Complexes

P Safari - 2022 - research-repository.uwa.edu.au
… Conventionally, the electronic character of a mixed-valence complex … The simultaneous
existence of major and minor redox isomers … and mixed-valence characteristics in diruthenium