Mechanism of prooxidant reaction of vitamin E: kinetic, spectroscopic, and ab initio study of proton-transfer reaction

1992 ◽  
Vol 96 (16) ◽  
pp. 6663-6668 ◽  
Author(s):  
Shinichi Nagaoka ◽  
Kouhei Sawada ◽  
Youji Fukumoto ◽  
Umpei Nagashima ◽  
Shunji Katsumata ◽  
...  
Keyword(s):  
Vitamin E ◽  
Proton Transfer ◽  
Ab Initio ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
Ab Initio Study

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.

AN AB INITIO STUDY OF PROTON-TRANSFER REACTION IN Be2+(H2O)n AND THE SPATIAL CHANGING FEATURE IN THE FORMATION PROCESS OF HYDROXIDE

2006 ◽  
Vol 05 (01) ◽  
pp. 75-85 ◽  
Author(s):  
XIN LI ◽  
ZHONG-ZHI YANG
Keyword(s):  
Proton Transfer ◽  
Ab Initio ◽  
Formation Process ◽  
Turning Point ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
Water Molecules ◽  
Formation Processes ◽  
Classical Turning Point ◽  
Intrinsic Characteristic

The proton-transfer reaction in Be 2+( H 2 O )n is investigated by an ab initio calculation. With an increasing number of water molecules, there are different formation processes of hydroxide, and the reaction barrier is dependent on the cluster size n. By MELD ab initio program and own-coding programs, we have calculated the potential acting on an electron within a molecule, and have investigated the changing of spatial appearance for the formation process of hydroxide, by the molecular intrinsic characteristic contour defined in terms of the classical turning point of electron movement.

Mechanism of antioxidant reaction of vitamin E: charge transfer and tunneling effect in proton-transfer reaction

1992 ◽  
Vol 96 (6) ◽  
pp. 2754-2761 ◽  
Author(s):  
Shinichi Nagaoka ◽  
Aya Kuranaka ◽  
Hideki Tsuboi ◽  
Umpei Nagashima ◽  
Kazuo Mukai
Keyword(s):  
Charge Transfer ◽  
Vitamin E ◽  
Proton Transfer ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
Tunneling Effect
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