title: Interaction between formaldehyde and luminescent MOF [Zn(NH₂bdc)(bix)]n in the electronic excited state.
abstract: The hydrogen bond between formaldehyde and the luminescent metal-organic framework (MOF) [Zn(NH2bdc)(bix)]n was investigated using density functional theory and time-dependent density functional theory. The frontier molecular orbitals and electronic configuration demonstrate that the origin of the luminescence can be attributed to ligand-to-ligand charge transfer. Examination of the hydrogen bond behavior in the electronic excited state, with comparison of the electronic transition energies, bond distances, binding energy, (1)H-NMR chemical shifts, and infrared spectra with those of the ground state, demonstrate that the hydrogen bond is stronger when in the electronic excited state. Strengthening of the hydrogen bond weakens the radioactive transition of [Zn(NH2bdc)(bix)]n, which thus leads to a luminescence decrease or quenching phenomenon, meaning that the luminescent MOF [Zn(NH2bdc)(bix)]n may be applied to the detection of formaldehyde.
authors: State Key Laboratory of Fine Chemicals, Dalian University of Technology , Dalian 116024, China.
authors: Yuhang
authors: Y
authors: Yao
authors: Xuedan
authors: X
authors: Song
authors: Jieshan
authors: J
authors: Qiu
authors: Ce
authors: C
authors: Hao
mesh_terms: D004583:Electrons; D005557:Formaldehyde / Q000737:chemistry*; D049449:Luminescence; D049408:Luminescent Agents / Q000737:chemistry*; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D015032:Zinc / Q000737:chemistry
chemical_list: D049408:Luminescent Agents; D009942:Organometallic Compounds; D005557:Formaldehyde; D015032:Zinc