Effect of Coordination Environment on the Electronic Structure and Properties of Mo6-Based Systems: A Density Functional Treatment

Photoluminescent materials based on PMMA and a highly-emissive octahedral molybdenum metal cluster complex

“…Such a hypsochromic shift of the absorption upon the ligand exchange suggests that the frontier orbitals have an appreciable input from the apical ligands as also mentioned in earlier work devoted to [{Mo 6 I 8 }L 6 ] 2À cluster complexes. [17][18][19] The transmittance of the PMMA bulk -Mo x samples is in accordance with the absorption spectrum of compound 2. Indeed, with the increase of cluster complex loading, the transparency of the pelleted samples gradually decreases in the region where the blank PMMA sample is almost fully transparent, i.e.…”

Characterization of Ax[W6I14] as Key Compounds for Ligand‐Substituted A2[W6I8L6] Clusters

“…The well‐known electronic situation of [M 6 X 8 X 6 ] 2– clusters with M = Mo, W and X = Cl, Br, I is represented by a band gap in the typical order of 3 eV . The photoexcitation of the ground state of the cluster into an excited singlet state (S 0 →S 1 ) can be considered as an intrinsic property of the individual clusters and has been described as a ligand‐to‐metal charge transfer , . For this reason, photoluminescence of the clusters is evident in solid state and in solution.…”

Theoretical and experimental determination of the crystal structures of cesium–molybdenum chloride

“…10) Such optical properties depend on the combination of X i and X a , 20,21) and so the effects of halogen substitution on the electronic structure of these compounds and their excited states were investigated. 22,23) Based on these investigations into the electronic structure of the 2− , 23,24)…”