Direct Dynamics Calculation for the Double Proton Transfer in Formic Acid Dimer

1996 ◽  
Vol 118 (6) ◽  
pp. 1522-1528 ◽  
Author(s):  
Yongho Kim
Keyword(s):  
Proton Transfer ◽  
Formic Acid ◽  
Direct Dynamics ◽  
Double Proton Transfer ◽  
Dynamics Calculation ◽  
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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