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Electronic structure and molecular properties of [Re6−x Os x Se8Cl6](4−x)− (x = 0–3) clusters: A study based on time-dependent density functional theory including spin-orbit and solvent effects

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Abstract

Relativistic time-dependent density functional (TDDFT) calculations including spin-orbit interactions via the zero order regular approximation (ZORA) and solvent effects are carried out on the [Re6−x Os x Se8Cl6](4−x)− (x = 0–3) cluster. These calculations indicate that the lowest energy electronic transitions of the MMCT and LMCT type are similar to those observed in strongly luminescent 24-electron hexanuclear rhenium chalcogenide clusters [Re6Se8Cl6]4−. Thus our calculations predict that [Re6−x Os x Se8Cl6](4−x)− (x = 0–3) clusters could be luminescent.

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Authors and Affiliations

  1. Laboratorio de Bionanotechnologia, Universidad Bernardo O’Higgins, General Gana 1780, Santiago, Chile

    L. Alvarado-Soto &  Ramirez-Tagle

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  1. L. Alvarado-Soto
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  2. Ramirez-Tagle
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Correspondence to Ramirez-Tagle.

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Original Russian Text © 2014 L. Alvarado-Soto, Ramirez-Tagle.

The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 55, No. 2, pp. 385–389, March–April, 2014.

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Alvarado-Soto, L., Ramirez-Tagle Electronic structure and molecular properties of [Re6−x Os x Se8Cl6](4−x)− (x = 0–3) clusters: A study based on time-dependent density functional theory including spin-orbit and solvent effects. J Struct Chem 55, 363–367 (2014). https://doi.org/10.1134/S0022476614020267

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