COMPUTATIONAL STUDY OF THE SOLVENTS EFFECTS ON THE HYDROGEN PEROXIDE SCAVENGING THE IN PRESENCE OF
Year
: 2016
Abstract: The mechanism of oxidation of the ascorbic
acid by hydrogen peroxide have been investigated
by using the 6311++G(d,p) basis set of the density
functional theory (DFT) method at the B3LYP level
of theory. Thermodynamic and kinetic characteristics
of proton transfer from ascorbic acid molecule to hydrogen
peroxide as well as the equilibrium constants
were calculated for the related processes. Different
solvents and the reaction mixtures (reactant and transition
state) were considered using the DFT solvation
calculations. The quantum theory of atoms in molecules
(QTAIM) analysis has been applied for the
study of the interactions and the electron density at
the BCP of the O-H in the solution which was more
than gas phase at the TSs.
acid by hydrogen peroxide have been investigated
by using the 6311++G(d,p) basis set of the density
functional theory (DFT) method at the B3LYP level
of theory. Thermodynamic and kinetic characteristics
of proton transfer from ascorbic acid molecule to hydrogen
peroxide as well as the equilibrium constants
were calculated for the related processes. Different
solvents and the reaction mixtures (reactant and transition
state) were considered using the DFT solvation
calculations. The quantum theory of atoms in molecules
(QTAIM) analysis has been applied for the
study of the interactions and the electron density at
the BCP of the O-H in the solution which was more
than gas phase at the TSs.
Keyword(s): Solvent effect,Ascorbic acid,Hydrogen peroxide,Antioxidant
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COMPUTATIONAL STUDY OF THE SOLVENTS EFFECTS ON THE HYDROGEN PEROXIDE SCAVENGING THE IN PRESENCE OF
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| contributor author | رامش خیرآبادی | en |
| contributor author | محمد ایزدیار | en |
| contributor author | ramesh kheirabadi | fa |
| contributor author | Mohammad Izadyar | fa |
| date accessioned | 2020-06-06T14:22:53Z | |
| date available | 2020-06-06T14:22:53Z | |
| date copyright | 9/13/2016 | |
| date issued | 2016 | |
| identifier uri | https://libsearch.um.ac.ir:443/fum/handle/fum/3394271 | |
| description abstract | The mechanism of oxidation of the ascorbic acid by hydrogen peroxide have been investigated by using the 6311++G(d,p) basis set of the density functional theory (DFT) method at the B3LYP level of theory. Thermodynamic and kinetic characteristics of proton transfer from ascorbic acid molecule to hydrogen peroxide as well as the equilibrium constants were calculated for the related processes. Different solvents and the reaction mixtures (reactant and transition state) were considered using the DFT solvation calculations. The quantum theory of atoms in molecules (QTAIM) analysis has been applied for the study of the interactions and the electron density at the BCP of the O-H in the solution which was more than gas phase at the TSs. | en |
| language | English | |
| title | COMPUTATIONAL STUDY OF THE SOLVENTS EFFECTS ON THE HYDROGEN PEROXIDE SCAVENGING THE IN PRESENCE OF | en |
| type | Conference Paper | |
| contenttype | External Fulltext | |
| subject keywords | Solvent effect | en |
| subject keywords | Ascorbic acid | en |
| subject keywords | Hydrogen peroxide | en |
| subject keywords | Antioxidant | en |
| identifier link | https://profdoc.um.ac.ir/paper-abstract-1058583.html | |
| conference title | 19th Iranian Physical Chemistry Conference | en |
| conference location | Rasht | fa |
| identifier articleid | 1058583 |