Evolution of the Electronic Structure of the <i>trans</i>-[Re<sub>6</sub>S<sub>8</sub>bipy<sub>4</sub>Cl<sub>2</sub>] Octahedral Rhenium Cluster during Reduction
Abstrak
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 <i>trans</i>-[Re<sub>6</sub>S<sub>8</sub>bipy<sub>4</sub>Cl<sub>2</sub>]<sup>n</sup> (n = 2–, 4–, 6–, 8–), which can be obtained by stepwise electrochemical reduction of a neutral cluster <i>trans</i>-[Re<sub>6</sub>S<sub>8</sub>bipy<sub>4</sub>Cl<sub>2</sub>] 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.
Topik & Kata Kunci
Penulis (6)
Maxim R. Ryzhikov
Yakov M. Gayfulin
Anton A. Ulantikov
Dmitry O. Arentov
Svetlana G. Kozlova
Yuri V. Mironov
Format Sitasi
Akses Cepat
- Tahun Terbit
- 2023
- Sumber Database
- DOAJ
- DOI
- 10.3390/molecules28093658
- Akses
- Open Access ✓