A DFT study of proton transfers for the reaction of phenol and hydroxyl radical leading to dihydroxybenzene and H2 O in the water cluster

2017 ◽  
Vol 118 (6) ◽  
pp. e25510 ◽  
Author(s):  
Shinichi Yamabe ◽  
Shoko Yamazaki
Keyword(s):  
Hydroxyl Radical ◽  
Water Cluster ◽  
Dft Study ◽  
Proton Transfers

On the Mechanism of the Mutagenic Action of 5-Bromouracil: A DFT Study of Uracil and 5-Bromouracil in a Water Cluster

2009 ◽  
Vol 113 (11) ◽  
pp. 2233-2235 ◽  
Author(s):  
Victor I. Danilov ◽  
Tanja van Mourik ◽  
Noriyuki Kurita ◽  
Hajime Wakabayashi ◽  
Takayuki Tsukamoto ◽  
...  
Keyword(s):  
Water Cluster ◽  
Dft Study ◽  
Mutagenic Action

scholarly journals An ESR and DFT study of hydration of the 2′-deoxyuridine-5-yl radical: a possible hydroxyl radical intermediate

2014 ◽  
Vol 50 (93) ◽  
pp. 14605-14608 ◽  
Author(s):  
Lidia Chomicz ◽  
Alex Petrovici ◽  
Ian Archbold ◽  
Amitava Adhikary ◽  
Anil Kumar ◽  
...  
Keyword(s):  
Hydroxyl Radical ◽  
Dft Study ◽  
Radical Intermediate

scholarly journals DFT Study on Reaction Mechanism of DNA Base Pair with Hydroxyl Radical

2013 ◽  
Vol 04 (03) ◽  
pp. 442-451 ◽  
Author(s):  
Eisuke Shimizu ◽  
Ryota Hoshino ◽  
Kazuya Nomura ◽  
Victor I. Danilov ◽  
Noriyuki Kurita
Keyword(s):  
Reaction Mechanism ◽  
Hydroxyl Radical ◽  
Base Pair ◽  
Dft Study ◽  
Dna Base ◽  
Dna Base Pair

scholarly journals An aniline dication-like transition state in the Bamberger rearrangement

2013 ◽  
Vol 9 ◽  
pp. 1073-1082 ◽  
Author(s):  
Shinichi Yamabe ◽  
Guixiang Zeng ◽  
Wei Guan ◽  
Shigeyoshi Sakaki
Keyword(s):  
Activation Energy ◽  
Dft Calculations ◽  
Transition State ◽  
Water Cluster ◽  
Transition States ◽  
Activation Energies ◽  
Nitrenium Ion ◽  
Proton Transfers ◽  
First Time

A Bamberger rearrangement of N-phenylhydroxylamine, Ph–N(OH)H, to p-aminophenol was investigated by DFT calculations for the first time. The nitrenium ion, C6H5–NH+, suggested and seemingly established as an intermediate was calculated to be absent owing to the high nucleophilicity of the water cluster around it. First, a reaction of the monoprotonated system, Ph–N(OH)H + H3O+(H2O) n (n = 4 and 14) was examined. However, the rate-determining transition states involving proton transfers were calculated to have much larger activation energies than the experimental one. Second, a reaction of the diprotonated system, Ph–N(OH)H + (H3O+)2(H2O)13, was traced. An activation energy similar to the experimental one was obtained. A new mechanism of the rearrangement including the aniline dication-like transition state was proposed.

A DFT study on the addition and abstraction reactions of thiourea with hydroxyl radical

2017 ◽  
Vol 39 (1) ◽  
pp. 23-46 ◽  
Author(s):  
Mwadham. M. Kabanda ◽  
Kemoabetswe R. N. Serobatse
Keyword(s):  
Hydroxyl Radical ◽  
Dft Study

A DFT study on reaction of eupatilin with hydroxyl radical in solution

2012 ◽  
Vol 113 (7) ◽  
pp. 966-974 ◽  
Author(s):  
Minjie Li ◽  
Weixia Liu ◽  
Chunrong Peng ◽  
Qinghua Ren ◽  
Wencong Lu ◽  
...  
Keyword(s):  
Hydroxyl Radical ◽  
Dft Study
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