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论文类型：期刊论文

发表时间：2014-02-01

发表刊物：CHINESE JOURNAL OF CHEMICAL PHYSICS

收录刊物：SCIE、Scopus

卷号：27

期号：1

页面范围：51-56

ISSN号：1674-0068

关键字：Excited state intramolecular proton transfer; Intramolecular charge transfer; Time-dependent density functional theory; Dark state; Baicalein

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 S-1 excited state both in the experimental and calculated absorption spectra indicates that S-1 is a dark state. The dark excited state S-1 results in the very weak fluorescence of solid baicalein in the experiment. The frontier molecular orbital and the charge difference densities of baicalein show clearly that the S-1 state is a charge-transfer state whereas the S-2 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.