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231224s2011 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21803
|2 doi
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|a pubmed24n0693.xml
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|a (DE-627)NLM207940193
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|a (NLM)21541957
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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1 |
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|a Sviatenko, Liudmila
|e verfasserin
|4 aut
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|a Toward robust computational electrochemical predicting the environmental fate of organic pollutants
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|c 2011
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 24.06.2015
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|a Date Revised 03.11.2014
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a Copyright © 2011 Wiley Periodicals, Inc.
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|a A number of density functionals was utilized for the calculation of electron attachment free energy for nitrocompounds, quinones and azacyclic compounds. Different solvation models have been tested on the calculation of difference in free energies of solvation of oxidized and reduced forms of nitrocompounds in aqueous solution, quinones in acetonitrile, and azacyclic compounds in dimethylformamide. Gas-phase free energies evaluated at the mPWB1K/tzvp level and solvation energies obtained using SMD model to compute solvation energies of neutral oxidized forms and PCM(Pauling) to compute solvation energies of anion-radical reduced forms provide reasonable accuracy of the prediction of electron attachment free energy, difference in free solvation energies of oxidized and reduced forms, and as consequence yield reduction potentials in good agreement with experimental data (mean absolute deviation is 0.15 V). It was also found that SMD/M05-2X/tzvp method provides reduction potentials with deviation of 0.12 V from the experimental values but in cases of nitrocompounds and quinones this accuracy is achieved due to the cancelation of errors. To predict reduction ability of naturally occurred iron containing species with respect to organic pollutants we exploited experimental data within the framework of Pourbaix (Eh - pH) diagrams. We conclude that surface-bound Fe(II) as well as certain forms of aqueous Fe(II)aq are capable of reducing a variety of nitroaromatic compounds, quinones and novel high energy materials under basic conditions (pH > 8). At the same time, zero-valent iron is expected to be active under neutral and acidic conditions
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|a Journal Article
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|a Research Support, U.S. Gov't, Non-P.H.S.
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|a DFT calculations
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|a electrochemistry
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|a organic pollutants
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|a redox potential
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|a solvation
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|a Acetonitriles
|2 NLM
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|a Environmental Pollutants
|2 NLM
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|a Nitro Compounds
|2 NLM
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|a Quinones
|2 NLM
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| 650 |
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|a acetonitrile
|2 NLM
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| 650 |
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|a Z072SB282N
|2 NLM
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| 700 |
1 |
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|a Isayev, Olexandr
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Gorb, Leonid
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Hill, Frances
|e verfasserin
|4 aut
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1 |
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|a Leszczynski, Jerzy
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 32(2011), 10 vom: 30. Juli, Seite 2195-203
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:32
|g year:2011
|g number:10
|g day:30
|g month:07
|g pages:2195-203
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|u http://dx.doi.org/10.1002/jcc.21803
|3 Volltext
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|h 2195-203
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