AI Article Synopsis
- This study systematically investigates the electronic transitions in hexarhenium chalcogenide clusters, focusing on how terminal ligand substitutions and chalcogenide ion substitutions affect the properties of the [Re6(μ3-Q8)](2+) core.
- Characteristic electronic transition bands are observed around 300-550 nm, with their positions influenced by the type of terminal ligand used.
- Notably, the SCN(-)/NCS(-) ligands exhibit distinct orbital characteristics leading to transitions in the near-infrared region, with all bands showing red shifts due to ligand contributions.
Article Abstract
This contribution is a relativistic theoretical study to characterize systematically the main electronic transitions in a series of hexarhenium chalcogenide [Re6(μ3-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 [Re6(μ3-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.
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| http://dx.doi.org/10.1039/c5cp02003d | DOI Listing |
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