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论文类型：期刊论文

发表时间：2014-08-14

发表刊物：JOURNAL OF PHYSICAL CHEMISTRY A

收录刊物：SCIE、EI、PubMed、Scopus

卷号：118

期号：32

页面范围：6191-6196

ISSN号：1089-5639

摘要：The hydrogen bond between formaldehyde and the luminescent metal organic framework (MOF) [Zn(NH(2)bdc)(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, H-1-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(NH(2)bdc)(bix)](n,) which thus leads to a luminescence decrease or quenching phenomenon, meaning that the luminescent MOF [Zn(NH(2)bdc)(bix)](n) may be applied to the detection of formaldehyde.