Use of polarizability and chemical hardness to locate the transition state and the potential energy curve for double proton transfer reaction: A DFT based study

2012 ◽  
Vol 984 ◽  
pp. 13-18 ◽  
Author(s):  
Hasibul Beg ◽  
Sankar Prasad De ◽  
Sankarlal Ash ◽  
Ajay Misra
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Transition State ◽  
Transfer Reaction ◽  
Potential Energy Curve ◽  
Proton Transfer Reaction ◽  
Energy Curve ◽  
Chemical Hardness ◽  
Double Proton Transfer

scholarly journals Double-Proton-Transfer Reaction in Guanine-Cytosine Base Pair Embedded in B-Form DNA

2013 ◽  
Vol 29 (06) ◽  
pp. 1233-1239 ◽  
Author(s):  
LIN Yue-Xia ◽  
◽  
WANG Hong-Yan ◽  
GAO Si-Min ◽  
WU Ying-Xi ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Base Pair ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
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.

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