TY - JOUR
T1 - Pyridine as axial ligand on the [Mo6Cl8]4+ core switches off luminescence
AU - Ramirez-Tagle, Rodrigo
AU - Arratia-Pérez, Ramiro
N1 - Funding Information:
R.R.-T is grateful to CONICYT (AT-23070006) and MECESUP2-FSM0605 for his Fellowships. This work has been supported in part by Fondecyt No. 1070345, UNAB-DI-02-09/R, UNAB-DI-05-06/I, Millennium Nucleus P07-006-F.
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 - http://www.scopus.com/inward/record.url?scp=67649271075&partnerID=8YFLogxK
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 -