Experimental and theoretical study on the sensing mechanism of a fluorescence probe for hypochloric acid: a Se ... N nonbonding interaction modulated twisting process
Chemistry, Physical
; Physics, Atomic, Molecular & Chemical
研究领域[WOS]:
Chemistry
; Physics
英文摘要:
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.
1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation:
Lou, Zhangrong,Yang, Songqiu,Li, Peng,et al. Experimental and theoretical study on the sensing mechanism of a fluorescence probe for hypochloric acid: a Se ... N nonbonding interaction modulated twisting process[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2014,16(8):3749-3756.
