期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 16, 期 8, 页码 3749-3756出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp54093f
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资金
- National Natural Science Foundation of China [21273234, 21203192, 21203187, 21303198]
- National Basic Research Program of China [2013CB834604]
In this article, the sensing mechanism of a fluorescence probe for hypochloric acid, NI-Se, has been investigated using experimental and theoretical methods. Based on the results of the steady-state and time-resolved emission spectra of NI-Se and its oxidized form NI-SeO, we suggested that there was twist internal charge transfer (TICT) state with faint fluorescence in NI-Se. Subsequently, the ground and excited state minimum geometries of NI-Se and NI-SeO were optimized with DFT/TD-DFT methods. The results demonstrated there was a twisting process in the excited state of NI-Se and that this twist process was induced by the nonbonding interaction between the Se and N atoms. In addition, the calculated spectra and molecular orbitals confirmed the charge transfer character of the TICT state in NI-Se. To further investigate the driving force behind the twist in NI-Se, we synthesized NI-O, which has no Se...N nonbonding interaction, as a control sample. Herein, we also present the characterization, fluorescence properties and the optimized geometries of NI-O. Moreover, the results showed that Se...N nonbonding interaction plays a significant role in the twisting process of NI-Se.
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