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ENTHALPIES OF FORMATION OF RADICALS AND BOND DISSOCIATION ENERGIES FOR AROMATIC COMPOUNDS

机译:芳族化合物自由基的形成焓和键解离能

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Formation enthalpies in a gas phase of 3-methyl-4-nitrofurazan and of some biphenyl derivatives are determined. The calculation scheme by a method of "a double difference" of enthalpies of formation of aromatic radicals and bond dissociation energies is offered. The new calculation method allows exclude the energies of reorganization of molecules fragments into radicals and to determine the enthalpies of formation of radicals and energies of dissociation of chemical bonds by enthalpies of atomization. Enthalpies of formation of 3-methylfurazan-4-yl and biphenyl-4 are determined.
机译:确定了3-甲基-4-硝基呋喃和某些联苯衍生物在气相中的形成焓。提供了通过芳香族自由基的形成焓和键离解能的“双差”的计算方案。新的计算方法允许排除分子碎片重组为自由基的能量,并通过原子化焓确定自由基形成的焓和化学键解离的能量。确定了3-甲基呋喃zan-4-基和联苯-4的形成焓。

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