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

Resultado de la investigación: Article

46 Citas (Scopus)

Resumen

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.

Idioma originalEnglish
Páginas (desde-hasta)438-441
Número de páginas4
PublicaciónChemical Physics Letters
Volumen460
N.º4-6
DOI
EstadoPublished - 30 jul 2008

Huella dactilar

molecular properties
Electronic structure
electronic structure
Iodides
Excited states
Orbits
spin-orbit interactions
iodides
Ligands
reactivity
ligands
approximation
electronics
excitation
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

@article{ea31c0647dcd475a8e0c4fe9cf2e4190,
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 = "7",
day = "30",
doi = "10.1016/j.cplett.2008.06.035",
language = "English",
volume = "460",
pages = "438--441",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "4-6",

}

Electronic structure and molecular properties of the [Mo6X8L6]2-; X = Cl, Br, I; L = F, Cl, Br, I clusters. / Ramirez-Tagle, Rodrigo; Arratia-Pérez, Ramiro.

En: Chemical Physics Letters, Vol. 460, N.º 4-6, 30.07.2008, p. 438-441.

Resultado de la investigación: Article

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 - http://www.scopus.com/inward/record.url?scp=47249154282&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2008.06.035

DO - 10.1016/j.cplett.2008.06.035

M3 - Article

AN - SCOPUS:47249154282

VL - 460

SP - 438

EP - 441

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 4-6

ER -