Electronic spectroscopy and photophysics of d4 clusters

Preparation and Luminescence of Cluster Compounds [W6Br8L6]2– with L = CF3COO and C7H7SO3

“…[8][9][10]27] Generally, photoexcitation by UV or visible radiation induces an S (ground state) to S n transition, followed by intersystem crossing resulting in the population of triplet states T n and subsequent emission from these triplet states, a process called phosphorescence. However, the photoluminescence is quenched in the presence of O 2 (in solution).…”

“…The electronic structure of [M 6 X 14 ] 2-clusters appears sufficiently well understood, [3][4][5] and photophysical studies have been carried out since the late 1980s. [6][7][8][9][10][11] Detailed accounts on the binary tungsten bromides W 6 Br 12 , W 6 Br 14 , W 6 Br 16 , and W 6 Br 18 have been published by Siepmann [1] and von Schnering [2] in 1968, followed by extensive work on tungsten halide clusters by Hogue and McCarley in 1970. [12] Single-crystal structures of A 2 [W 6 Br 14 ] (A = K, Rb, and Cs) have been reported in 1998.…”

Simulation of crystal and electronic structures of octahedral molybdenum cluster complex compound Cs₂[Mo₆Cl₁₄] using various DFT functionals

“…In addition, customized optimization of the optical properties is possible, because optical properties such as absorption and luminescence efficiency can be modified according to the chemical composition of the ligands and counter cations. 16 Then, the sample was heated on a hot plate at 150°C for 1 h in a glove box filled with well-dried N 2 gas, where the concentration of water was less than 0.1 ppm. Because the lattice structure of Cs 2 [Mo 6 Cl 14 ] is highly sensitive to the presence of water molecules absorbed from ambient moisture, 26) this heat treatment needs to remove the water molecules from the lattice so that the intrinsic nature of the compound can be evaluated.…”

Theoretical Investigation of Electronic Structure and Bonding in Molybdenum Face-Bridged Octahedral Clusters With Π-Donor Ligands

“…Systematic efforts aimed at understanding the electronic structure and bonding of these compounds have been initiated by several research groups by developing topological electron counting theories [3,[11][12][13]. The first Octahedral transition metal clusters with general formula [M6L8 i L6 a ] (i = inner, a = apical, relatively to Shäfer and Schnering notation) [14], have been a subject of extensive investigations because of their very interesting properties [15][16][17][18][19][20][21]. Such compounds are built up from M6L14 units (M = transition metal, L = halogen, chalcogen) in which the M6 cluster is face-capped by eight inner ligands (L i ) and six apical ligands (L a ) lie in terminal positions (see Fig.…”