scholarly journals Femtosecond Dynamics on Excited-State Proton/ Charge-Transfer Reaction in 4‘-N,N-Diethylamino-3-hydroxyflavone. The Role of Dipolar Vectors in Constructing a Rational Mechanism

2005 ◽  
Vol 109 (17) ◽  
pp. 3777-3787 ◽  
Author(s):  
Pi-Tai Chou ◽  
Shih-Chieh Pu ◽  
Yi-Ming Cheng ◽  
Wei-Shan Yu ◽  
Yueh-Chi Yu ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Transfer Reaction ◽  
Charge Transfer Reaction ◽  
Femtosecond Dynamics ◽  
Proton Charge ◽  
Rational Mechanism

Counterintuitive Absence of an Excited-State Intramolecular Charge Transfer Reaction with 2,4,6-Tricyanoanilines. Experimental and Computational Results

2009 ◽  
Vol 113 (12) ◽  
pp. 2693-2710 ◽  
Author(s):  
Klaas A. Zachariasse ◽  
Sergey I. Druzhinin ◽  
Victor A. Galievsky ◽  
Sergey Kovalenko ◽  
Tamara A. Senyushkina ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Transfer Reaction ◽  
Intramolecular Charge Transfer ◽  
Charge Transfer Reaction ◽  
Computational Results

Investigation of excited-state intramolecular proton transfer coupled charge transfer reaction of paeonol

2014 ◽  
Vol 92 (4) ◽  
pp. 274-278 ◽  
Author(s):  
Shanshan Hu ◽  
Kun Liu ◽  
Yuanzuo Li ◽  
Qianqian Ding ◽  
Wei Peng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Charge Transfer ◽  
Proton Transfer ◽  
Density Functional ◽  
Transfer Reaction ◽  
Intramolecular Proton Transfer ◽  
Ethanol Solution ◽  
Charge Transfer Reaction ◽  
Functional Theory

An excited-state intramolecular proton transfer (ESIPT) coupled charge transfer reaction of paeonol was investigated both experimentally and theoretically. The ESIPT reaction of paeonol was predicted based on the large Stokes shift, which is observed in steady-state absorption and fluorescence spectra in an ethanol solution. The steady-state spectra in some solutions, such as methanol, ethanol, propanol, dichloromethane, and n-hexane, illustrate that the ESIPT reaction of paeonol has no dependence on the solvent properties. Therefore, the excited-state intermolecular proton transfer cannot be generated in protic solvents. Using the density functional theory and time-dependent density functional theory methods, we make a subsequent theoretical calculation that indicates that the ESIPT reaction of paeonol occurs through the intramolecular hydrogen bond O−H···O=C. The excited-state potential energy curve of paeonol indicates that the ESIPT reaction is a barrierless process, and the fluorescence emission of paeonol at 493 nm in the ethanol solution was assigned to the keto isomer fluorescence. Additionally, we also found an intramolecular charge transfer in the excited state by analysing the frontier molecular orbitals of paeonol.

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