Role of the electronic excited-state hydrogen bonding in the nitro-explosives detection by [Zn2(oba)2(bpy)].

This paper investigates the luminescent properties of luminescent metal-organic framework (LMOF) [Zn 2 (oba) 2 (bpy)], and its selectivity for the detection of nitro-explosives via fluorescence quenching, using the density functional and time-dependent density functional theories. The luminescent mechanism of the LMOF follows the electron transfer from ligand to ZnO quantum dot. The hydrogen bondings formed between LMOF and electron-withdrawing nitro-explosives as well as electron-donating aromatic compounds have different influences on the luminescent mechanism of the LMOF. The hydrogen bonding in the excited state was investigated to display the relationship between hydrogen bonding and fluorescence. [ABSTRACT FROM AUTHOR]