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Updated: Jul 30, 2025

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
Published on: July 27, 2022
Evolution of the Electronic Structure of the trans-[Re6S8bipy4Cl2] Octahedral Rhenium Cluster during Reduction
Maxim R Ryzhikov1, Yakov M Gayfulin1, Anton A Ulantikov1
1Nikolaev Institute of Inorganic Chemistry SB RAS, 3, Acad. Lavrentiev Ave., 630090 Novosibirsk, Russia.
Abstract:
Understanding the processes that occur during the redox transformations of complexes coordinated by redox-active apical ligands is important for the design of electrochemically active compounds with functional properties. In this work, a detailed analysis of the interaction energy and electronic structure was performed for cluster complexes trans-[Re6S8bipy4Cl2]n (n = 2-, 4-, 6-, 8-), which can be obtained by stepwise electrochemical reduction of a neutral cluster trans-[Re6S8bipy4Cl2] in DMSO solution. It was shown that the formation of open-shell paramagnetic ions with S = 1, 2 and 1 is the most energetically favorable for n = 2-, 4- and 6-, respectively.
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