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Issue 27, 2015
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Exploring the nature of the excitation energies in [Re63-Q8)X6]4− clusters: a relativistic approach

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Abstract

This contribution is a relativistic theoretical study to characterize systematically the main electronic transitions in a series of hexarhenium chalcogenide [Re63-Q8)X6]4− clusters with the aim of understanding: (i) the terminal ligand substitution effect, (ii) the substitution effect of the chalcogenide ion on the [Re63-Q8)]2+core, and finally (iii) the significance of the spin–orbit coupling (SOC) effect on the optical selection rules. In all the cases, we found characteristic bands at around 300–550 nm, where the band positions are directly determined by the terminal ligand. However, SCN/NCS presents a different nature of the orbitals involved in the electronic transitions, in comparison with the other studied terminal ligands, located in the near-infrared (NIR) region. All the bands are red-shifted as a consequence of the ligand contribution in the composition of the orbitals involved in the electronic excitations.

Graphical abstract: Exploring the nature of the excitation energies in [Re6(μ3-Q8)X6]4− clusters: a relativistic approach

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Supplementary files

Article information


Submitted
07 Apr 2015
Accepted
18 May 2015
First published
19 May 2015

Phys. Chem. Chem. Phys., 2015,17, 17611-17617
Article type
Paper
Author version available

Exploring the nature of the excitation energies in [Re63-Q8)X6]4− clusters: a relativistic approach

W. A. Rabanal-León, J. A. Murillo-López, D. Páez-Hernández and R. Arratia-Pérez, Phys. Chem. Chem. Phys., 2015, 17, 17611
DOI: 10.1039/C5CP02003D

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