In Silico Simulation of the excited state proton transfer reaction of 2-(2-furyl)-3-hydroxychromone (FHC) in solution by empirical valence bond (EVB) method in conjunction with classical molecular dynamics

2021 ◽  
pp. 117355
Author(s):  
Brahim Abdallah ◽  
Daniel Lissouck ◽  
Luc Calvin Owono Owono ◽  
Cyril A. Kenfack
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Proton Transfer ◽  
In Silico ◽  
Transfer Reaction ◽  
Valence Bond ◽  
Proton Transfer Reaction ◽  
Empirical Valence Bond ◽  
Excited State Proton Transfer ◽  
In Silico Simulation

Intermolecular proton shuttling in excited state proton transfer reactions: insights from theory

2014 ◽  
Vol 16 (18) ◽  
pp. 8661-8666 ◽  
Author(s):  
Marika Savarese ◽  
Paolo A. Netti ◽  
Nadia Rega ◽  
Carlo Adamo ◽  
Ilaria Ciofini
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
Transfer Reactions ◽  
Td Dft ◽  
Excited State Proton Transfer ◽  
Proton Transfer Reactions ◽  
Proton Shuttling

The mechanism of intermolecular proton shuttling involved in a prototypical excited state proton transfer reaction is disclosed using DFT and TD-DFT.

Picosecond kinetics of the excited-state, proton-transfer reaction of 1-naphthol in water

1986 ◽  
Vol 90 (21) ◽  
pp. 5154-5164 ◽  
Author(s):  
S. P. Webb ◽  
Laura A. Philips ◽  
Sheila W. Yeh ◽  
Laren M. Tolbert ◽  
J. H. Clark
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
Excited State Proton Transfer ◽  
Kinetics Of
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