| Autor: |
Rabanal-León WA; Universidad Andrés Bello, Facultad de Ciencias Exactas, PhD Program in Molecular Physical Chemistry, Relativistic Molecular Physics (ReMoPhys) Group, Santiago, Chile. rarratia@unab.cl., Murillo-López JA, Páez-Hernández D, Arratia-Pérez R |
| Jazyk: |
angličtina |
| Zdroj: |
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2015 Jul 21; Vol. 17 (27), pp. 17611-7. Date of Electronic Publication: 2015 Jun 02. |
| DOI: |
10.1039/c5cp02003d |
| Abstrakt: |
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. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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