Excited State Charge Transfer reaction with dual emission from 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile: Spectral measurement and theoretical density functional theory calculation

2011 ◽  
Vol 998 (1-3) ◽  
pp. 136-143 ◽  
Author(s):  
Sankar Jana ◽  
Sasanka Dalapati ◽  
Shalini Ghosh ◽  
Samiran Kar ◽  
Nikhil Guchhait
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
Transfer Reaction ◽  
Density Functional Theory Calculation ◽  
Charge Transfer Reaction ◽  
Dual Emission ◽  
Functional Theory ◽  
Theory Calculation ◽  
State Charge

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.

Ordered boron phosphorus codoped graphene realizing widely tunable quasi Dirac-cone gap

2021 ◽  
Vol 9 (12) ◽  
pp. 4316-4321
Author(s):  
L.-B. Meng ◽  
S. Ni ◽  
Z. M. Zhang ◽  
S. K. He ◽  
W. M. Zhou
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Dirac Cone ◽  
Functional Theory ◽  
Theory Calculation

Density functional theory calculation predicts a novel ordered boron phosphorus codoped graphene realizing a widely tunable Dirac-cone gap.

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