A hydrogen-atom transfer mechanism in the oxidation of alcohols by [FeO4]2− in aqueous solution

2018 ◽  
Vol 47 (1) ◽  
pp. 240-245 ◽  
Author(s):  
Jianhui Xie ◽  
Po-Kam Lo ◽  
Chow-Shing Lam ◽  
Kai-Chung Lau ◽  
Tai-Chu Lau
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Atom ◽  
Dft Calculations ◽  
Isotope Effects ◽  
Hydrogen Atom Transfer ◽  
Atom Transfer ◽  
Bond Dissociation Energies ◽  
Dissociation Energies ◽  
Oxidation Of Alcohols ◽  
Deuterium Isotope Effects

The oxidation of alcohols by [FeO4]2− in aqueous solution is found to proceed via a hydrogen atom transfer (HAT) mechanism based on deuterium isotope effects, correlation between rate constants and bond dissociation energies (BDEs) and DFT calculations.

scholarly journals ANTIOXIDANT POTENTIAL OF FIVE COMPOUNDS EXTRACT FROM THE MARINE FUNGUS ASPERGILLUS FLOCCULOSUS BY DFT METHOD: HAT AND SET MECHANISM.

2019 ◽  
Vol 57 (1) ◽  
pp. 22
Author(s):  
Phan Thi Thu Trang ◽  
Tran Thi Thanh Van ◽  
Ngo Thi Chinh ◽  
Phan Thi Hoai Chinh ◽  
Dao Duy Quang
Keyword(s):  
Hydrogen Atom ◽  
Gas Phase ◽  
Dft Method ◽  
Marine Fungus ◽  
Hydrogen Atom Transfer ◽  
Antioxidant Potential ◽  
Bond Dissociation Energies ◽  
Theoretical Level ◽  
Dissociation Energies ◽  
Antioxidant Mechanisms

Antioxidant potential of five compounds include ochraceopone F (1), aspertetranone D (2), cycloechinulin (3), wasabidienone E (4) and mactanamide (5) in the extracts from marine fungus Aspergillus flocculosus in Nha Trang was investigated by computational chemistry methods. All calculations were performed at the theoretical level M05-2X/6-311++G(d, p)//M05-2X/6-31+G(d) in the gas phase. The physicochemical properties such as bond dissociation energies (BDE), ionization energies (IE), electron affinity (EA) characterizing HAT (Hydrogen atom transfer) and SET (Single electronic transfer) antioxidant mechanisms were calculated.As a result, the H-atom donating ability of the studies compounds increases in the descending order of BDE value (1) > (2) > (3) > (4) » (5). Wherein the compounds (4) and (5) represent as the most potential antioxidant with the lowest BDE in the gas phase being 74.9 and 75.1 kcal/ mol. Moreover, the electronic donating ability of the compounds increases as function of the descending order of IE value (2) > (1) > (5) > (3) > (4). And the electron accepting abitlity decreases in decreasing EA value (4) > (3) > (2) > (5) > (1). Compound (4) (wasabidienone E) has the smallest IE value of 6.56 eV and has the largest EA value of 2.33 eV.

scholarly journals Cytochrome P450-catalyzed dealkylation of atrazine byRhodococcussp. strain NI86/21 involves hydrogen atom transfer rather than single electron transfer

2014 ◽  
Vol 43 (32) ◽  
pp. 12175-12186 ◽  
Author(s):  
Armin H. Meyer ◽  
Agnieszka Dybala-Defratyka ◽  
Peter J. Alaimo ◽  
Inacrist Geronimo ◽  
Ariana D. Sanchez ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Cytochrome P450 ◽  
Hydrogen Atom ◽  
Isotope Effects ◽  
Hydrogen Atom Transfer ◽  
Single Electron ◽  
Atom Transfer ◽  
Single Electron Transfer ◽  
Position Specificity

Isotope effects and position-specificity of hydroxylation pinpoint hydrogen atom transfer (HAT) as prevailing mechanism in P450 catalyzed N-dealkylation of atrazine.

Isotope Effects on Hydrogen Atom Transfer from Transition Metals to Carbon

1999 ◽  
Vol 18 (6) ◽  
pp. 1106-1109 ◽  
Author(s):  
Mikhail A. Rodkin ◽  
Graham P. Abramo ◽  
Kathryn E. Darula ◽  
David L. Ramage ◽  
Brian P. Santora ◽  
...  
Keyword(s):  
Hydrogen Atom ◽  
Transition Metals ◽  
Isotope Effects ◽  
Hydrogen Atom Transfer ◽  
Atom Transfer
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