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
N1 - Funding Information:
RRT is grateful to CONICYT (AT-23070006) and MECESUP2-FSM0605 for his Fellowships. This work has been supported in part by Fondecyt Nos. 1070345, UNAB-DI-42-06/R and UNAB-DI-05-06/I. We would like to dedicate this work to Professor Harry B. Gray for suggesting this topic many years ago.
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
SN - 0009-2614
VL - 460
SP - 438
EP - 441
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -