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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Nitroacetylene: Computed Heats of Formation and Analysis of Reaction Mechanisms with Vinyl Ethers
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Nitroacetylene: Computed Heats of Formation and Analysis of Reaction Mechanisms with Vinyl Ethers

机译：硝基乙炔：计算的形成热和与乙烯基醚的反应机理分析

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摘要

The first synthesis of nitroacetylene was recently reported by Zhang et al. (Zhang, M.-X.; Eaton, P. E.; Steele, I.; Gilardi, R. Synthesis 2002, 2013). They found it to react in a seemingly anomalous fashion with furan and with vinyl ethers, yielding nitrovinylisoxazoles. Mechanisms were proposed that would account for these unexpected products. We have investigated these mechanisms computationally in vinyl methyl ether at the B3PW91/6-311G(3df,2pd) level, calculating ΔH and the activation barrier for each of the 10 steps. Our results fully support the interpretation of Zhang et al. All of the steps were found to be exothermic and to have low barriers, between 1 and 14 kcal/mol. Using other computational procedures, we also determined the molecular geometry of nitroacetylene, its gas and liquid phase heats of formation, and its molecular surface electrostatic potential.
机译：Zhang等人最近报道了硝基乙炔的首次合成。 （Zhang，M.-X。; Eaton，P.E。; Steele，I。; Gilardi，R.Synthesis 2002，2013）。他们发现它与呋喃和乙烯基醚以一种看似异常的方式反应，生成硝基乙烯基异恶唑。提出了解决这些意外产品的机制。我们已经在乙烯基甲基醚中以B3PW91 / 6-311G（3df，2pd）水平计算地研究了这些机理，计算了10个步骤中每个步骤的ΔH和活化势垒。我们的结果完全支持Zhang等人的解释。发现所有步骤都是放热的并且具有低的势垒，介于1和14kcal / mol之间。使用其他计算程序，我们还确定了硝基乙炔的分子几何形状，其气相和液相形成热以及其分子表面静电势。

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