【摘 要】
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Based on density functional theory(DFT)and time-dependent density functional theory(TD-DFT),the effects of substituent on the excited-state intramolecular proton transfer(ESIPT)process and photophysical properties of 2-(2\'-hydroxyphenyl)-4-chloromethyl
【机 构】
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Department of Chemistry and Material Science,College of Science,Nanjing Forestry University,Nanjing
论文部分内容阅读
Based on density functional theory(DFT)and time-dependent density functional theory(TD-DFT),the effects of substituent on the excited-state intramolecular proton transfer(ESIPT)process and photophysical properties of 2-(2\'-hydroxyphenyl)-4-chloromethylthiazole(HCT)are studied.The electron-donating group(CH3,OH)and electron-withdrawing group(CF3,CHO)are introduced to analyze the changes of intramolecular H-bond,the frontier molecular orbitals,the absorption/fluorescence spectra,and the energy barrier of ESIPT process.The calculation results indicate that electron-donating group strengthens the intramolecular H-bond in the S1 state,and leads to an easier ESIPT process.The electron-withdrawing group weakens the corresponding H-bond and makes ESIPT process a little harder.Different sub-stituents also affect the photophysical properties of HCT.The electron-withdrawing group(CF3,CHO)has a little effect on electronic spectra.The electron-donating group(CH3,OH)red-shifts both the absorption and fluorescence emission peaks of HCT,respectively,which causes the Stokes shift to increase.
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