A theoretical study on excited state double proton transfer reaction of a 7-azaindole dimer: an ab initio potential energy surface and its empirical valence bond model

2011 ◽  
Vol 13 (23) ◽  
pp. 11118 ◽  
Author(s):  
Kohei Ando ◽  
Shigehiko Hayashi ◽  
Shigeki Kato
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Transfer Reaction ◽  
Energy Surface ◽  
Theoretical Study ◽  
Valence Bond ◽  
Proton Transfer Reaction ◽  
Empirical Valence Bond ◽  
Bond Model ◽  
Double Proton Transfer

A TDDFT study on the excited-state double proton transfer reaction of 8-hydroxyquinoline along a hydrogen-bonded bridge

2017 ◽  
Vol 41 (16) ◽  
pp. 8437-8442 ◽  
Author(s):  
Yu-Hui Liu ◽  
Shi-Ming Wang ◽  
Chaoyuan Zhu ◽  
Sheng Hsien Lin
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
Double Proton Transfer ◽  
Hydrogen Bonded

The mechanism of excited-state multiple proton transfer reaction is demonstrated to be controlled by a hydrogen-bonded bridge.

A global ab initio potential energy surface and dynamics of the proton-transfer reaction: OH− + D2 → HOD + D−

2020 ◽  
Vol 22 (15) ◽  
pp. 8203-8211 ◽  
Author(s):  
Lulu Li ◽  
Bina Fu ◽  
Xueming Yang ◽  
Dong H. Zhang
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Reaction Mechanisms ◽  
Transfer Reaction ◽  
Energy Surface ◽  
Proton Transfer Reaction

The reaction mechanisms of OH− + D2 → HOD + D− were first revealed by theory, based on an accurate full-dimensional PES.

The mechanism of the excited-state multiple proton transfer reaction for 3-Me-2,6-diazaindole in aqueous solution

2018 ◽  
Vol 5 (18) ◽  
pp. 2749-2753 ◽  
Author(s):  
Jin-Dou Huang ◽  
Huipeng Ma
Keyword(s):  
Aqueous Solution ◽  
Excited State ◽  
Potential Energy ◽  
Proton Transfer ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
Potential Energy Curves ◽  
Water Molecules

The potential energy curves show that(2,6-aza)Indin aqueous solution undergoes a quadruple-proton transfer reaction with the assistance of three water molecules.

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