The electronically excited state and luminescence property of metal−organic framework MOF-5 were investigated using relativistic density functional theory (DFT) and timedependent DFT (TDDFT). The geometry, IR spectra, and UV− vis spectra of MOF-5 in the ground state were calculated using relativistic DFT, leading to good agreement between the experimental and theoretical results. The frontier molecular orbitals and electronic configuration indicated that the luminescence mechanism in MOF-5 follows ligand-to-ligand charge transfer (LLCT), namely, π* → π, rather than emission with the ZnO quantum dot (QD) proposed by Bordiga et al. The geometry and IR spectra of MOF-5 in the electronically excited state have been calculated using the relativistic TDDFT and compared with those for the ground state. The comparison reveals that the Zn 4 O 13 QD is rigid, whereas the ligands BDC 2− are nonrigid. In addition, the calculated emission band of MOF-5 is in good agreement with the experimental result and is similar to that of the ligand H 2 BDC. The combined results confirmed that the luminescence mechanism for MOF-5 should be LLCT with little mixing of the ligandto-metal charge transfer. The reason for the MOF-5 luminescence is explained by the excellent coplanarity between the sixmembered ring consisting of zinc, oxygen, carbon, and the benzene ring.

Phosphorized SnO2/graphene nanocomposite was designed and synthesized for superior Li-ion storage properties due to the synergistic effect of multiple components.

(H(2)en)(2)Cu(8)Sn(3)S(12) contains a trigonal CuS(3)-based framework into which Sn(4+) ions are incorporated, and exhibits multiple channel systems and interesting ion-exchange properties.