C-H and C-NO_2 Dissociation Energies in Some Azines and Nitroazines

Peter Politzer; Jane S. Murray; Monica C. Concha

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C-H and C-NO_2 Dissociation Energies in Some Azines and Nitroazines

机译：某些叠氮和硝基嗪中的C-H和C-NO_2解离能

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Structures and energies have been computed for six azines, their mononitro derivatives, and the radicals formed by loss of a hydrogen or a nitro group. A density functional procedure (B3P86/6-31+G~(**)) was used. Relative stabilities within isomeric groups are compared, and 20 C-H and C-NO_2 dissociation energies are presented. The results are viewed as demonstrating the importance of the electron-attracting powers of the ring nitrogens.

机译：已经计算了六种嗪，它们的单硝基衍生物以及由氢或硝基的损失形成的自由基的结构和能量。使用密度功能程序（B3P86 / 6-31 + G〜（**））。比较了异构体组内的相对稳定性，并给出了20 C-H和C-NO_2解离能。该结果被认为证明了环氮的电子吸引能力的重要性。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1998年第33期|共5页
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Peter Politzer; Jane S. Murray; Monica C. Concha;
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中图分类物理化学（理论化学）、化学物理学;
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1. C-H and C-NO_2 Dissociation Energies in Some Azines and Nitroazines [J] . Peter Politzer, Jane S. Murray, Monica C. Concha The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1998,第33期

机译：某些叠氮和硝基嗪中的C-H和C-NO_2解离能
2. The C-NO_2 bond dissociation energies of some nitroaromatic compounds:DFT study [J] . Juxiang Shao, Xiniu Cheng, Xiangdong Yang Structural Chemistry . 2006,第5期

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C-H and C-NO_2 Dissociation Energies in Some Azines and Nitroazines

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