TY - JOUR
T1 - The luminescent [Mo6X8(NCS)6]2- (X = Cl, Br, I) clusters?
T2 - A computational study based on time-dependent density functional theory including spin-orbit and solvent-polarity effects
AU - Ramirez-Tagle, Rodrigo
AU - Arratia-Pérez, Ramiro
N1 - Funding Information:
R.R.-T. is grateful to CONICYT for his Fellowship AT-23070006. This work has been supported in part by Fondecyt No. 1070345, UNAB-DI-42-06/R, UNAB-DI-05-06/I.
PY - 2008/3/31
Y1 - 2008/3/31
N2 - Relativistic time-dependent density functional (TDDFT) calculations including spin-orbit interactions via the zero order regular approximation (ZORA) and solvent effects were carried out on the [Mo6X8(NCS)6]2- cluster. These calculations indicate that the lowest energy electronic transitions of the LMCT type are similar to those observed in the strongly luminescent 24 electron hexanuclear rhenium chalcogenide clusters. The absorption maximum in all the solvents tends to shift to longer wavelengths as the face-capping halide ligand becomes heavier. Thus our calculations predict that the [Mo6X8(NCS)6]2- clusters could be luminescent showing an intensity dependence with respect to both, the nature of the face-capping ligand and the solvent polarity.
AB - Relativistic time-dependent density functional (TDDFT) calculations including spin-orbit interactions via the zero order regular approximation (ZORA) and solvent effects were carried out on the [Mo6X8(NCS)6]2- cluster. These calculations indicate that the lowest energy electronic transitions of the LMCT type are similar to those observed in the strongly luminescent 24 electron hexanuclear rhenium chalcogenide clusters. The absorption maximum in all the solvents tends to shift to longer wavelengths as the face-capping halide ligand becomes heavier. Thus our calculations predict that the [Mo6X8(NCS)6]2- clusters could be luminescent showing an intensity dependence with respect to both, the nature of the face-capping ligand and the solvent polarity.
UR - http://www.scopus.com/inward/record.url?scp=40849130740&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2008.02.037
DO - 10.1016/j.cplett.2008.02.037
M3 - Article
AN - SCOPUS:40849130740
SN - 0009-2614
VL - 455
SP - 38
EP - 41
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -