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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Bond Dissociation Energy of Peroxides Revisited
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Bond Dissociation Energy of Peroxides Revisited

机译：重新讨论过氧化物的债券解离能

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摘要

When dealing with organic peroxides in both laboratory and industrial applications, the relative strengths of the O-O bond are of vital importance, both from a safety and mechanistic perspective. Although it is well known that such oxidizing agents are highly reactive, reliable O-O bond dissociation energies (BDEs) have only recently been established. In an earlier report, we suggested a median O-O BDE value of ca. 45 kcal/mol for a variety of well-known peroxides based upon G2 ab initio calculations. In the present report, we have calculated the O-O BDE of twenty peroxides of varying structures at a more accurate CBS-APNO level. We have also compared these bond energies to the corresponding BDEs calculated with several DFT functionals and shown that the M06-2X functional produces O-O bond energies that compare very favorably with G4 and CBS-APNO values.
机译：在在实验室和工业应用中处理有机过氧化物时，O-O键的相对优势是至关重要的，无论是安全和机械的角度均值都至关重要。 尽管众所周知，这种氧化剂是高反应性的，但最近才建立了可靠的O-O键解离能量（BDES）。 在早期的报告中，我们建议了CA的中位O-O BDE值。 基于G2 AB初始计算的各种众所周知的过氧化物45千卡/摩尔。 在本报告中，我们已经计算了在更精确的CBS-APNO水平下不同结构的二十过氧化物的O-O BDE。 我们还将这些键合能与几个DFT功能计算的相应的BDE进行了比较，并显示M06-2X功能产生与G4和CBS-APNO值非常有利的O-O键合能。

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