Pyridine as axial ligand on the [Mo6Cl8]4+ core switches off luminescence

Rodrigo Ramirez-Tagle; Ramiro Arratia-Pérez

doi:10.1016/j.cplett.2009.05.053

Pyridine as axial ligand on the [Mo₆Cl₈]⁴⁺ core switches off luminescence

Rodrigo Ramirez-Tagle
, Ramiro Arratia-Pérez

Universidad Andres Bello

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

22 Scopus citations

Abstract

TDDFT calculations including scalar, spin-orbit and solvent effects were carried out on [Mo₆Cl₈Cl₆]^2-, and [Mo₆Cl₈(py)₆]⁴⁺ clusters. The calculations indicate that the contribution of the axial pyridine ligands in the active lowest unoccupied molecular orbitals which are involved in the higher intensity transitions in the [Mo₆Cl₈(py)₆]⁴⁺ cluster are significant (∼31%). This situation differs from all the luminescent [M₆X₈L₆] clusters, where most of the closely spaced excited states are located in the [M₆X₈]^q+ core. Thus, the pyridine axial ligands switch off the cluster luminescence.

Original language	English
Pages (from-to)	232-234
Number of pages	3
Journal	Chemical Physics Letters
Volume	475
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2009.05.053
State	Published - 25 Jun 2009
Externally published	Yes

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10.1016/j.cplett.2009.05.053

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title = "Pyridine as axial ligand on the [Mo6Cl8]4+ core switches off luminescence",

abstract = "TDDFT calculations including scalar, spin-orbit and solvent effects were carried out on [Mo6Cl8Cl6]2-, and [Mo6Cl8(py)6]4+ clusters. The calculations indicate that the contribution of the axial pyridine ligands in the active lowest unoccupied molecular orbitals which are involved in the higher intensity transitions in the [Mo6Cl8(py)6]4+ cluster are significant (∼31\%). This situation differs from all the luminescent [M6X8L6] clusters, where most of the closely spaced excited states are located in the [M6X8]q+ core. Thus, the pyridine axial ligands switch off the cluster luminescence.",

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

year = "2009",

month = jun,

day = "25",

doi = "10.1016/j.cplett.2009.05.053",

language = "English",

volume = "475",

pages = "232--234",

journal = "Chemical Physics Letters",

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T1 - Pyridine as axial ligand on the [Mo6Cl8]4+ core switches off luminescence

AU - Ramirez-Tagle, Rodrigo

AU - Arratia-Pérez, Ramiro

PY - 2009/6/25

Y1 - 2009/6/25

N2 - TDDFT calculations including scalar, spin-orbit and solvent effects were carried out on [Mo6Cl8Cl6]2-, and [Mo6Cl8(py)6]4+ clusters. The calculations indicate that the contribution of the axial pyridine ligands in the active lowest unoccupied molecular orbitals which are involved in the higher intensity transitions in the [Mo6Cl8(py)6]4+ cluster are significant (∼31%). This situation differs from all the luminescent [M6X8L6] clusters, where most of the closely spaced excited states are located in the [M6X8]q+ core. Thus, the pyridine axial ligands switch off the cluster luminescence.

AB - TDDFT calculations including scalar, spin-orbit and solvent effects were carried out on [Mo6Cl8Cl6]2-, and [Mo6Cl8(py)6]4+ clusters. The calculations indicate that the contribution of the axial pyridine ligands in the active lowest unoccupied molecular orbitals which are involved in the higher intensity transitions in the [Mo6Cl8(py)6]4+ cluster are significant (∼31%). This situation differs from all the luminescent [M6X8L6] clusters, where most of the closely spaced excited states are located in the [M6X8]q+ core. Thus, the pyridine axial ligands switch off the cluster luminescence.

UR - https://www.scopus.com/pages/publications/67649271075

U2 - 10.1016/j.cplett.2009.05.053

DO - 10.1016/j.cplett.2009.05.053

M3 - Article

AN - SCOPUS:67649271075

SN - 0009-2614

VL - 475

SP - 232

EP - 234

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Pyridine as axial ligand on the [Mo₆Cl₈]⁴⁺ core switches off luminescence

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