Theoretical study on the relationship between the position of the substituent and the ESIPT fluorescence characteristic of HPIP |
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Authors: | Xin Zhang Jian-Hui Han You Li Chao-Fan Sun Xing Su Ying Shi Hang Yin |
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Institution: | Institute of Atomic and Molecular Physics |
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Abstract: | The influences of the substituent base position on the excited state intramolecular proton transfer fluorescence properties were explored in 2-(2'-hydroxyphenyl)imidazo1,2-a]-pyridine(HPIP) and HPIP's derivatives(5'Br-HPIP and 6'BrHPIP). And the density functional theory(DFT) and time-dependent DFT(TD-DFT) methods were used to calculate the molecule structures. The calculated results showed that the influence of 5'Br-HPIP on the fluorescence intensity is stronger than that of 6'Br-HPIP. The fluorescence emission peak of 5'Br-HPIP occurred a blue shift compared with HPIP, and 6'BrHPIP exhibited an opposite red shift. The change of the fluorescence emission peak was attributed to the decrease of the energy gap from 6'Br-HPIP to 5'Br-HPIP. Our work on the substituent position influence could be helpful to design and develop new materials. |
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Keywords: | time-dependent density functional theory excited state intramolecular proton transfer |
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