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Molecular quantum similarity studies and molecular properties of the tungsten intermediates [W6I14]2− clusters

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Abstract

The relativistic density functional calculations including scalar and spin–orbit effects via the ZORA approximation and including solvent effects were carried out on the Tungsten intermediates [W6I14]2− clusters. In addition, these considerations were supported by molecular quantum similarity studies using four similarity descriptors such as overlap and coulomb indices, and their euclidean distances. The current calculations also indicate that the electronic similarities of the lowest excited states of the intermediates clusters and molecular quantum similarity with the strongly luminescent W6I14 cluster, suggest that these intermediates metal clusters (W3I9, W3I9_I1, W4I11, W4I11_I2, W5I13, W6I14) could be luminescent. This would imply that the luminescence property is evident from the W3I9 unit, this unit being the minimum necessary to present this property.

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Acknowledgements

This article is dedicated to Dr. Ramiro Arratia Perez, first emeritus professor at Universidad Andres Bello.

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Authors and Affiliations

  1. Centro de Investigación de Procesos del Tecnológico Comfenalco, Fundación Universitaria Tecnológico Comfenalco, Cartagena de Indias, Colombia

    Alejandro Morales-Bayuelo

  2. Grupo de investigaciones básicas y clínicas de la universidad del Sinú, Cartagena de Indias, Colombia

    Alejandro Morales-Bayuelo

  3. Universidad Bernardo O´Higgins, Viel 1492, Santiago, Chile

    José Catalán & Rodrigo Ramírez-Tagle

  4. Química del Maipo Ltda., Comunidad Viña Pelvin, 23-10, Peñaflor, Chile

    Leonor Alvarado-Soto

Authors
  1. Alejandro Morales-Bayuelo
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  2. José Catalán
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  3. Leonor Alvarado-Soto
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  4. Rodrigo Ramírez-Tagle
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Correspondence to Rodrigo Ramírez-Tagle.

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Morales-Bayuelo, A., Catalán, J., Alvarado-Soto, L. et al. Molecular quantum similarity studies and molecular properties of the tungsten intermediates [W6I14]2− clusters. J Math Chem 58, 1409–1419 (2020). https://doi.org/10.1007/s10910-020-01141-2

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  • DOI: https://doi.org/10.1007/s10910-020-01141-2

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