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• W2076833660 endingPage "12765" @default.
• W2076833660 startingPage "12758" @default.
• W2076833660 abstract "The strength of the O−O bond is of fundamental importance in a variety of chemical processes. Traditionally, a value of 34 kcal/mol has been ascribed to a generic O−O bond dissociation energy. The present, high-level ab initio calculations indicate that the average O−O bond energy is significantly higher, ca. 45 kcal/mol, and that the bond energy is sensitive to the bonding environment. Calculations at the G2 level of theory give bond dissociation enthalpies at 298 K of 50 kcal/mol for HOOH, 45 kcal/mol for CH3OOH, 39 kcal/mol for CH3OOCH3, and 48 kcal/mol for HC(O)OOH and CH3C(O)OOH. The G2(MP2) results are similar and, additionally, give bond dissociation enthalpies of 38 kcal/mol for diacetyl peroxide, 49 kcal/mol for trifluoroperoxyacetic acid, 23 kcal/mol for isopropenyl hydroperoxide, and 22 kcal/mol for peroxynitrous acid." @default.
• W2076833660 created "2016-06-24" @default.
• W2076833660 creator A5059345581 @default.
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• W2076833660 date "1996-01-01" @default.
• W2076833660 modified "2023-10-16" @default.
• W2076833660 title "A Reassessment of the Bond Dissociation Energies of Peroxides. An <i>ab Initio</i> Study" @default.
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• W2076833660 doi "https://doi.org/10.1021/ja961838i" @default.
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