TY - JOUR
T1 - A Dirac molecular orbital study for hexanuclear tungsten cluster structures
AU - Arratia-Pérez, Ramiro
AU - Hernández-Acevedo, Lucía
N1 - Funding Information:
This research was supported by Fondo Nacional
PY - 1997/10/3
Y1 - 1997/10/3
N2 - Dirac molecular orbital calculations (DSW-Xα) on octahedral hexanuclear tungsten W6X8X2-6 (X = Cl, Br, I) clusters are reported. The calculated relativistic molecular orbitals clearly indicate that the manifold of closely spaced unoccupied energy levels are mainly metallic in character with contributions from the triply bridging halide ligands, while all the cluster HOMOs are largely centered on the terminal ligands. Upon substitution of the Cl ligands by Br and I, their singlet ground states span different symmetry representations (Γ+6 vs. Γ-7). The calculated cluster relativistic charge distributions indicate that these could be formulated as W-0.056Cl-0.078Cl-0.196, W-0.266Br+0.118Br-0.226 and W-0.486I+0.268I-0.206, respectively.
AB - Dirac molecular orbital calculations (DSW-Xα) on octahedral hexanuclear tungsten W6X8X2-6 (X = Cl, Br, I) clusters are reported. The calculated relativistic molecular orbitals clearly indicate that the manifold of closely spaced unoccupied energy levels are mainly metallic in character with contributions from the triply bridging halide ligands, while all the cluster HOMOs are largely centered on the terminal ligands. Upon substitution of the Cl ligands by Br and I, their singlet ground states span different symmetry representations (Γ+6 vs. Γ-7). The calculated cluster relativistic charge distributions indicate that these could be formulated as W-0.056Cl-0.078Cl-0.196, W-0.266Br+0.118Br-0.226 and W-0.486I+0.268I-0.206, respectively.
UR - http://www.scopus.com/inward/record.url?scp=0031551559&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(97)00939-1
DO - 10.1016/S0009-2614(97)00939-1
M3 - Article
AN - SCOPUS:0031551559
SN - 0009-2614
VL - 277
SP - 223
EP - 226
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -