Rate constants for the formation of the vinylidene bridge bond between naphthalene and acenaphthalene: A theoretical study

2020 ◽  
Author(s):  
A. S. Savchenkova ◽  
A. S. Semenikhin ◽  
I. V. Chechet ◽  
S. G. Matveev ◽  
S. S. Matveev ◽  
...  
Keyword(s):  
Rate Constants ◽  
Theoretical Study ◽  
Bridge Bond

An experimental and theoretical study of the kinetics of the reaction between 3-hydroxy-3-methyl-2-butanone and OH radicals

RSC Advances ◽  
2015 ◽  
Vol 5 (34) ◽  
pp. 26559-26568 ◽  
Author(s):  
Angappan Mano Priya ◽  
Gisèle El Dib ◽  
Lakshmipathi Senthilkumar ◽  
Chantal Sleiman ◽  
Alexandre Tomas ◽  
...  
Keyword(s):  
Rate Constants ◽  
Theoretical Study ◽  
Oh Radicals ◽  
First Time ◽  
Kinetics Of

Absolute experimental and theoretical rate constants are determined for the first time for the reaction of 3-hydroxy-3-methyl-2-butanone with OH as a function of temperature. The atmospheric implications are discussed.

scholarly journals Theoretical Study of the Iron Complexes with Lipoic and Dihydrolipoic Acids: Exploring Secondary Antioxidant Activity

Antioxidants ◽  
2020 ◽  
Vol 9 (8) ◽  
pp. 674
Author(s):  
Roger Monreal-Corona ◽  
Jesse Biddlecombe ◽  
Angela Ippolito ◽  
Nelaine Mora-Diez
Keyword(s):  
Antioxidant Activity ◽  
Electron Transfer ◽  
Rate Constant ◽  
Thermodynamic Stability ◽  
Rate Constants ◽  
Theoretical Study ◽  
Oh Radicals ◽  
Single Electron Transfer ◽  
Coordination Numbers ◽  
Ph Conditions

The thermodynamic stability of twenty-nine Fe(III) complexes with various deprotonated forms of lipoic (LA) and dihydrolipoic (DHLA) acids, with coordination numbers 4, 5 and 6, is studied at the M06(SMD)/6-31++G(d,p) level of theory in water under physiological pH conditions at 298.15 K. Even though the complexes with LA- are more stable than those with DHLA−, the most thermodynamically stable Fe(III) complexes involve DHLA2−. The twenty-four exergonic complexes are used to evaluate the secondary antioxidant activity of DHLA and LA relative to the Fe(III)/Fe(II) reduction by O2•− and ascorbate. Rate constants for the single-electron transfer (SET) reactions are calculated. The thermodynamic stability of the Fe(III) complexes does not fully correlate with the rate constant of their SET reactions, but more exergonic complexes usually exhibit smaller SET rate constants. Some Cu(II) complexes and their reduction to Cu(I) are also studied at the same level of theory for comparison. The Fe(III) complexes appear to be more stable than their Cu(II) counterparts. Relative to the Fe(III)/Fe(II) reduction with ascorbate, DHLA can fully inhibit the formation of •OH radicals, but not by reaction with O2•−. Relative to the Cu(II)/Cu(I) reduction with ascorbate, the effects of DHLA are moderate/high, and with O2•− they are minor. LA has minor to negligible inhibition effects in all the cases considered.

Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study

2017 ◽  
Vol 19 (37) ◽  
pp. 25401-25413 ◽  
Author(s):  
A. S. Semenikhin ◽  
A. S. Savchenkova ◽  
I. V. Chechet ◽  
S. G. Matveev ◽  
Z. Liu ◽  
...  
Keyword(s):  
Rate Constants ◽  
Theoretical Study ◽  
Clear Distinction

A theoretical study of H abstraction reactions from benzo[a]pyrene and chrysene shows differences in kinetic effectiveness of various radicals and a clear distinction between zigzag and armchair edges.

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