Excited-state intramolecular proton transfer reactions of 2,5-bis(2′-benzoxazolyl)hydroquinone and its water cluster exhibiting single and double proton transfer: A TD-DFT dynamics simulation

2019 ◽  
Vol 286 ◽  
pp. 110889 ◽  
Author(s):  
Rathawat Daengngern ◽  
Rusrina Salaeh ◽  
Tinnakorn Saelee ◽  
Khanittha Kerdpol ◽  
Nawee Kungwan
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Water Cluster ◽  
Intramolecular Proton Transfer ◽  
Dynamics Simulation ◽  
Transfer Reactions ◽  
Double Proton Transfer ◽  
Td Dft ◽  
Proton Transfer Reactions

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.

Dynamics of excited-state intramolecular proton transfer reactions in piroxicam. Role of triplet states

1994 ◽  
Vol 226 (3-4) ◽  
pp. 275-280 ◽  
Author(s):  
Dae Won Cho ◽  
Yong Hee Kim ◽  
Minjoong Yoon ◽  
Sae Chae Jeoung ◽  
Dongho Kim
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Intramolecular Proton Transfer ◽  
Transfer Reactions ◽  
Triplet States ◽  
Proton Transfer Reactions

Effect of solvent environment on excited state intramolecular proton transfer in 2-(4-(dimethylamino)phenyl)-3-hydroxy-6,7-dimethoxy-4h-chromen-4-one

2019 ◽  
Vol 21 (32) ◽  
pp. 17711-17719 ◽  
Author(s):  
Yunpeng Chen ◽  
Yunfan Yang ◽  
Yu Zhao ◽  
Shixing Liu ◽  
Yongqing Li
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Intramolecular Proton Transfer ◽  
Transfer Reactions ◽  
Effect Of Solvent ◽  
Proton Transfer Reactions ◽  
Solvent Environment

The excited state intramolecular proton transfer reactions are increasingly difficult to occur in these solvents: Toluene → THF → DCM → ACN → DMSO.

Acidic C–H Bond as a Proton Donor in Excited State Intramolecular Proton Transfer Reactions

2015 ◽  
Vol 11 (3) ◽  
pp. 1046-1054 ◽  
Author(s):  
Anton J. Stasyuk ◽  
Michał K. Cyrański ◽  
Daniel T. Gryko ◽  
Miquel Solà
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Intramolecular Proton Transfer ◽  
Proton Donor ◽  
Transfer Reactions ◽  
Proton Transfer Reactions
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