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Theoretical study on the relationship between the position of the substituent and the ESIPT fluorescence characteristic of HPIP
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作者 Xin Zhang Jian-Hui Han +4 位作者 You Li chao-fan sun Xing Su Ying Shi Hang Yin 《Chinese Physics B》 SCIE EI CAS CSCD 2020年第3期442-447,共6页
The influences of the substituent base position on the excited state intramolecular proton transfer fluorescence properties were explored in 2-(2'-hydroxyphenyl)imidazo[1,2-a]-pyridine(HPIP)and HPIP's derivati... The influences of the substituent base position on the excited state intramolecular proton transfer fluorescence properties were explored in 2-(2'-hydroxyphenyl)imidazo[1,2-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. 展开更多
关键词 TIME-DEPENDENT density functional theory EXCITED state INTRAMOLECULAR PROTON transfer
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