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542.06:547.462.3 (1) |
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SM ISO690:2012 ARSENE, Ion, GORINCHOY, Natalia, GORBACHEV, Mikhail. Theoretical study of the three-stages radical mechanism of the reaction of dihydroxyfumaric acid with the stable radical DPPH•. In: Ecological and environmental chemistry : - 2022, Ed. 7, 3-4 martie 2022, Chișinău. Chisinau: Centrul Editorial-Poligrafic al USM, 2022, Ediția 7, Vol.1, p. 41. ISBN 978-9975-159-07-4.. 10.19261/eec.2022.v1 |
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Ecological and environmental chemistry Ediția 7, Vol.1, 2022 |
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Conferința "Ecological and environmental chemistry 2022" 7, Chișinău, Moldova, 3-4 martie 2022 | |||||||
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CZU: 542.06:547.462.3 | |||||||
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The so-called ‗SPLET‘ mechanisms of reaction of dihydroxyfumaric acid (DHFA) with the Stable Radical DPPH• has an ionic character and includes the formation of the charge-transfer complex as the main stage, which is formed from the protonated DPPH• molecule and the anion of DHFA arising due to their electrolytic dissociation in the water-methanol medium [1]. In its turn, it was found by us (by the usage of the program GAUSSIAN09 [2]) that the radical (HAT) mechanism is being realized in the three stages shown below: Step I: Direct transfer of the hydrogen atom from the –OH group of DHFA to the functional group –N•-N = of the DPPH radical. As the result, the radical of DHFA• is obtained, which is a monodehydrogenated form of DHFA. Step II: Transfer of the second hydrogen atom from the hydroxyl group of the above formed radical DHFA• to the nitro group of the second DPPH• radical. Step III: intramolecular hydrogen atom transfer from the nitro-NO2 group to the –N-N= functional group of DPPH resulting in two neutral molecules DPPH and one molecule of dioxosuccinic acid – DOSA. |
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