Theoretical Study of the Double Proton Transfer in the CHX−XH···CHX−XH (X = O, S) Complexes

2000 ◽  
Vol 104 (5) ◽  
pp. 995-1003 ◽  
Author(s):  
Pablo Jaque ◽  
Alejandro Toro-Labbé
Keyword(s):  
Proton Transfer ◽  
Theoretical Study ◽  
Double Proton Transfer ◽  
The Double Proton Transfer

Effects of π-expansion, an additional hydroxyl group, and substitution on the excited state single and double proton transfer of 2-hydroxybenzaldehyde and its relative compounds: TD-DFT static and dynamic study

2019 ◽  
Vol 43 (48) ◽  
pp. 19107-19119 ◽  
Author(s):  
Chanatkran Prommin ◽  
Khanittha Kerdpol ◽  
Tinnakorn Saelee ◽  
Nawee Kungwan
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Photophysical Properties ◽  
Dynamic Study ◽  
Hydroxyl Group ◽  
Single Proton ◽  
Double Proton Transfer ◽  
Td Dft ◽  
The Double Proton Transfer

The effects of π-expansion, an extra hydroxyl group, and substituents on the photophysical properties, the excited state single proton transfer and the double proton transfer of 2-hydroxybenzaldehyde and its relatives have been theoretically investigated using TD-DFT.

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