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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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Publication details

The article was received on 07 Apr 2015, accepted on 18 May 2015 and first published on 19 May 2015


Article type: Paper
DOI: 10.1039/C5CP02003D
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Citation: Phys. Chem. Chem. Phys., 2015,17, 17611-17617

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    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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