Proton transfer reaction of 4-methyl-2,6-diacetylphenol and an analysis with AM1 potential-energy surfaces

2001 ◽  
Vol 114 (3) ◽  
pp. 1336-1343 ◽  
Author(s):  
A. Mandal ◽  
D. Guha ◽  
R. Das ◽  
S. Mitra ◽  
S. Mukherjee
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surfaces ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
Energy Surfaces

Representation of potential energy surfaces by discrete polynomials: proton transfer in malonaldehyde

2000 ◽  
Vol 2 (18) ◽  
pp. 4095-4103 ◽  
Author(s):  
V. Aquilanti ◽  
G. Capecchi ◽  
S. Cavalli ◽  
C. Adamo ◽  
V. Barone
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surfaces ◽  
Discrete Polynomials ◽  
Energy Surfaces

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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