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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ab Initio Calculation of the Heats of Formation of Nitrosamides: Comparison with Nitramides
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Ab Initio Calculation of the Heats of Formation of Nitrosamides: Comparison with Nitramides

机译：从头算计算亚硝酰胺的形成热：与亚硝酰胺的比较

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Ab initio calculations of the structures and energies of the mono-, di-, and trinitrosamides are compared to mono-, di-, and trinitramides. Highly accurate standard heats of formation of this series of nitramides and nitrosamides are calculated using isodesmic reactions and high-level theories. The nitrosamides have heats of formation at 0 K that are 20-40 kcal/mol higher than the analogous nitramides. The N-N bond strengths are comparable whether a NO or NO_2 group is bonded to the central nitrogen atom. The data suggest that converting the nitro groups to nitroso groups will result in compounds that have lower weight, shorter N-N bond lengths, and higher energy content, at the expense of lower oxygen balance. This suggests that nitrosamides are potentially useful high-energy materials. A revised #DELTA#H_f deg for NH_2NO_2 is proposed to be 3.8 kcal/mol at 0 K, in close agreement with previous theory and very different from experiment. Recommended values for #DELTA#H_f deg are 34 and 71 kcal/mol for di- and trinitramide, respectively, and 22, 65, and 112 kcal/mol for mono-, di- and trinitrosamide, respectively. The errors in the monosubstituted molecules are estimated at 1 kcal/mol, and the errors are estimated at +- 2 and +- 3 kcal/mol for the di- and trisubstituted molecules, respectively. Nitrosamides have bond strengths comparable to those of the nitramides.
机译：将一，二和三亚硝酰胺的结构和能量的从头算计算与一，二和三氮化物进行了比较。使用等渗反应和高级理论计算出这一系列亚硝酰胺和亚硝酰胺的高精度标准生成热。亚硝酰胺在0 K时的形成热比类似的亚硝酰胺高20-40 kcal / mol。无论是NO还是NO_2基团键合到中心氮原子上，N-N键强度都是可比的。数据表明，将硝基基团转化为亚硝基基团将导致化合物重量更轻，N-N键长度更短，能量含量更高，但氧平衡降低。这表明亚硝酰胺是潜在有用的高能材料。 NH_2NO_2的修正值＃DELTA＃H_f deg被提议为在0 K下为3.8 kcal / mol，与先前的理论非常吻合并且与实验有很大不同。对于二-和三硝酰胺，＃DELTA＃H_f deg的推荐值分别为34和71 kcal / mol，对于一，二和三亚硝酰胺的推荐值分别为22、65和112 kcal / mol。单取代分子的误差估计为1 kcal / mol，二取代和三取代分子的误差分别估计为+/- 2和+/- 3 kcal / mol。亚硝酰胺的结合强度可与亚硝酰胺相比。

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