Dissociation of hydrogen peroxide in water and methanol through a biased molecular dynamics investigation

Dissociation of hydrogen peroxide in water and methanol through a biased molecular dynamics investigation

© 2021 Wiley Periodicals LLC.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 42(2021), 19 vom: 15. Juli, Seite 1344-1353
1. Verfasser: Dong, Hieu C (VerfasserIn)
Weitere Verfasser: Ho, Thi H, Nguyen, Thu M, Kawazoe, Yoshiyuki, Le, Hung M
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2021
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article HOOH ab initio molecular dynamics umbrella sampling
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520 |a The two dissociation channels of HOOH, namely, HOOH and HOOH, in water and methanol are investigated using umbrella-sampling ab initio molecular dynamics. Our potential of mean force calculations reveals the HOOH dissociation to be more favorable in methanol with a free energy barrier of 7.56 kcal/mol, while the HOOH dissociation possesses a free energy barrier of 11.46 kcal/mol. In water, the HOOH dissociation channel is more favorable (8.25 kcal/mol), while the HOOH dissociation process requires a higher free energy (11.28 kcal/mol). Such reaction favorability can be explained by inspecting the formation of secondary radical species during the course of multiple hydrogen donating-accepting processes in each reaction channel. The radical species, that is, H3 O• (observed in water) and CH3 OH2• (observed in methanol), are the first subordinate species upon the HOOH dissociation. For the HOOH dissociation channel in methanol, the secondary species such as water and formaldehyde can be observed, while the re-generation of HOOH in water can be spotted 
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700 1 |a Nguyen, Thu M  |e verfasserin  |4 aut 
700 1 |a Kawazoe, Yoshiyuki  |e verfasserin  |4 aut 
700 1 |a Le, Hung M  |e verfasserin  |4 aut 
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