1,4- vs 1,3-Prototropic Mechanism for Intramolecular Double Proton Transfer Reaction in Monothiooxalic Acid. Theoretical Investigation of Potential Energy Surface

2005 ◽  
Vol 109 (42) ◽  
pp. 9646-9652 ◽  
Author(s):  
Christophe Raynaud ◽  
Jean-Pierre Daudey ◽  
Laurent Maron ◽  
Franck Jolibois
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surface ◽  
Theoretical Investigation ◽  
Transfer Reaction ◽  
Energy Surface ◽  
Proton Transfer Reaction ◽  
Double Proton Transfer

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.

Ab Initio Based Exploration of the Potential Energy Surface for the Double Proton Transfer in the First Excited Singlet Electronic State of the 7-Azaindole Dimer

2001 ◽  
Vol 105 (15) ◽  
pp. 3887-3893 ◽  
Author(s):  
Miguel Moreno ◽  
Abderrazzak Douhal ◽  
José M. Lluch ◽  
Obis Castaño ◽  
Luis M. Frutos
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Electronic State ◽  
Energy Surface ◽  
Excited Singlet ◽  
Double Proton Transfer ◽  
The Double Proton Transfer

Tunnelling effects in the double proton transfer reaction of 2,5-dihydroxy-1,4-benzoquinone

1991 ◽  
Vol 236 (3-4) ◽  
pp. 393-401 ◽  
Author(s):  
M.S. Topaler ◽  
V.M. Mamaev ◽  
Ye.B. Gluz ◽  
V.I. Minkin ◽  
B.Ya. Simkin
Keyword(s):  
Proton Transfer ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
Double Proton Transfer ◽  
Tunnelling Effects ◽  
The Double Proton Transfer

scholarly journals Theoretical study on the reaction of triallyl isocyanurate in the UV radiation cross-linking of polyethylene

RSC Advances ◽  
2017 ◽  
Vol 7 (59) ◽  
pp. 37095-37104 ◽  
Author(s):  
Hong Zhao ◽  
Junqi Chen ◽  
Hui Zhang ◽  
Yan Shang ◽  
Xuan Wang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Uv Radiation ◽  
Theoretical Investigation ◽  
High Voltage ◽  
Energy Surface ◽  
Theoretical Study ◽  
Cross Linking ◽  
Surface Information ◽  
Reaction Potential

Herein, a theoretical investigation on the reaction potential energy surface information of triallyl isocyanurate (TAIC) in the UV radiation cross-linking process of polyethylene is conducted at the B3LYP/6-311+G(d,p) level for the production of high voltage cable insulation materials.

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