Electronic structure and molecular properties of the [Mo6X8L6]2-; X = Cl, Br, I; L = F, Cl, Br, I clusters

Rodrigo Ramirez-Tagle; Ramiro Arratia-Pérez

doi:10.1016/j.cplett.2008.06.035

Electronic structure and molecular properties of the [Mo₆X₈L₆]^2-; X = Cl, Br, I; L = F, Cl, Br, I clusters

Rodrigo Ramirez-Tagle
, Ramiro Arratia-Pérez

Universidad Andres Bello

Research output: Contribution to journal › Article › peer-review

59 Scopus citations

Abstract

Relativistic TDDFT calculations including spin orbit interactions via the ZORA approximation and solvent effects were carried out on the [Mo₆X₈L₆]^2- X = Cl, Br, I ; L = F, Cl, Br, I clusters. These calculations indicate that the closely spaced lowest excited states are largely centered on the cubic [Mo₆X₈]⁴⁺ core. Thus, our calculations and the electronic similarities with the strongly luminescent [Mo₆Cl₈Cl₆]^2-, [Mo₆Br₈Br₆]^2- and [Mo₆I₈I₆]^2- clusters, suggest that the clusters [Mo₆Cl₈F₆]^2-, [Mo₆Br₈F₆]^2-, [Mo₆I₈F₆]^2-, [Mo₆I₈Cl₆]^2- and [Mo₆I₈Br₆]^2- studied here might be also luminescent. The calculated bond energies and reactivity indexes indicate that the most labile clusters are those with axial iodide ligands.

Original language	English
Pages (from-to)	438-441
Number of pages	4
Journal	Chemical Physics Letters
Volume	460
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2008.06.035
State	Published - 30 Jul 2008
Externally published	Yes

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10.1016/j.cplett.2008.06.035

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title = "Electronic structure and molecular properties of the [Mo6X8L6]2-; X = Cl, Br, I; L = F, Cl, Br, I clusters",

abstract = "Relativistic TDDFT calculations including spin orbit interactions via the ZORA approximation and solvent effects were carried out on the [Mo6X8L6]2- X = Cl, Br, I ; L = F, Cl, Br, I clusters. These calculations indicate that the closely spaced lowest excited states are largely centered on the cubic [Mo6X8]4+ core. Thus, our calculations and the electronic similarities with the strongly luminescent [Mo6Cl8Cl6]2-, [Mo6Br8Br6]2- and [Mo6I8I6]2- clusters, suggest that the clusters [Mo6Cl8F6]2-, [Mo6Br8F6]2-, [Mo6I8F6]2-, [Mo6I8Cl6]2- and [Mo6I8Br6]2- studied here might be also luminescent. The calculated bond energies and reactivity indexes indicate that the most labile clusters are those with axial iodide ligands.",

author = "Rodrigo Ramirez-Tagle and Ramiro Arratia-P{\'e}rez",

year = "2008",

month = jul,

day = "30",

doi = "10.1016/j.cplett.2008.06.035",

language = "English",

volume = "460",

pages = "438--441",

journal = "Chemical Physics Letters",

issn = "0009-2614",

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TY - JOUR

T1 - Electronic structure and molecular properties of the [Mo6X8L6]2-; X = Cl, Br, I; L = F, Cl, Br, I clusters

AU - Ramirez-Tagle, Rodrigo

AU - Arratia-Pérez, Ramiro

PY - 2008/7/30

Y1 - 2008/7/30

N2 - Relativistic TDDFT calculations including spin orbit interactions via the ZORA approximation and solvent effects were carried out on the [Mo6X8L6]2- X = Cl, Br, I ; L = F, Cl, Br, I clusters. These calculations indicate that the closely spaced lowest excited states are largely centered on the cubic [Mo6X8]4+ core. Thus, our calculations and the electronic similarities with the strongly luminescent [Mo6Cl8Cl6]2-, [Mo6Br8Br6]2- and [Mo6I8I6]2- clusters, suggest that the clusters [Mo6Cl8F6]2-, [Mo6Br8F6]2-, [Mo6I8F6]2-, [Mo6I8Cl6]2- and [Mo6I8Br6]2- studied here might be also luminescent. The calculated bond energies and reactivity indexes indicate that the most labile clusters are those with axial iodide ligands.

AB - Relativistic TDDFT calculations including spin orbit interactions via the ZORA approximation and solvent effects were carried out on the [Mo6X8L6]2- X = Cl, Br, I ; L = F, Cl, Br, I clusters. These calculations indicate that the closely spaced lowest excited states are largely centered on the cubic [Mo6X8]4+ core. Thus, our calculations and the electronic similarities with the strongly luminescent [Mo6Cl8Cl6]2-, [Mo6Br8Br6]2- and [Mo6I8I6]2- clusters, suggest that the clusters [Mo6Cl8F6]2-, [Mo6Br8F6]2-, [Mo6I8F6]2-, [Mo6I8Cl6]2- and [Mo6I8Br6]2- studied here might be also luminescent. The calculated bond energies and reactivity indexes indicate that the most labile clusters are those with axial iodide ligands.

UR - https://www.scopus.com/pages/publications/47249154282

U2 - 10.1016/j.cplett.2008.06.035

DO - 10.1016/j.cplett.2008.06.035

M3 - Article

AN - SCOPUS:47249154282

SN - 0009-2614

VL - 460

SP - 438

EP - 441

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Electronic structure and molecular properties of the [Mo₆X₈L₆]^2-; X = Cl, Br, I; L = F, Cl, Br, I clusters

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