Experimental and Theoretical Investigation on Excited State Intramolecular Proton Transfer Coupled Charge Transfer Reaction of Baicalein  

黄芩素激发态分子内质予转移耦合电荷转移反应的实验和理论研究

作　　者：胡闪闪 刘琨[1] 丁倩倩[1] 彭伟[1] 陈茂笃[1] 

机构地区：[1]大连理工大学物理与光电工程学院和高科技研究院,大连116024

出　　处：《Chinese Journal of Chemical Physics》2014年第1期51-56,I0003,共7页化学物理学报（英文）

基　　金：ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.61137005 and No.10974023）, the Program for Liaoning Excellent Talents in University （No.LJQ2012002）, and the Program for New Century Excellent Talents in University （No.NCET-12-0077）.

摘　　要：The excited state intramolecular proton transfer （ESIPT） coupled charge transfer of baicalein has been investigated using steady-state spectroscopic experiment and quantum chemistry calculations. The absence of the absorption peak from S1 excited state both in the experi-mental and calculated absorption spectra indicates that S1 is a dark state. The dark excited state S1 results in the very weak fluorescence of solid baicalein in the experiment. The fron- tier molecular orbital and the charge difference densities of baicalein show clearly that the S1 state is a charge-transfer state whereas the S2 state is a locally excited state. The only one stationary point on the potential energy profile of excited state suggests that the ESIPT reaction of baicalein is a barrierless process.

关 键 词：Excited state intramolecular proton transfer Intramolecular charge transfer Time-dependent density functional theory Dark state BAICALEIN 

分 类 号：O6[理学—化学]