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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Gas-Phase Acidities of Nitrated Azoles as Determined by the Extended Kinetic Method and Computations
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Gas-Phase Acidities of Nitrated Azoles as Determined by the Extended Kinetic Method and Computations

机译：扩展动力学方法和计算方法确定的硝化腈的气相酸度

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摘要

Making use of the extended kinetic method and the alternative method for data analysis, we have experimentally determined Delta H degrees(acid) (kcal/mol) for six mononitrated azole species (2-nitropyrrole = 337.0, 3-nitropyrrole = 335.8, 3-nitropyrazole = 330.5, 4-nitropyrazole = 329.5, 2-nitroimidazole = 327.4, and 4-nitroimidazole = 325.0). We report an absolute uncertainty of +/- 2.2 kcal/mol that arises from the uncertainties of the reference acids; the relative values are known within 0.4 kcal/mol. Combining these experimental Delta H degrees(acid) values with Delta S degrees(acid) values calculated at the B3LYP/aug-cc-pVTZ level of theory, we report Delta G degrees(acid) (kcal/mol) for the nitroazoles (2-nitropyrrole = 329.4, 3-nitropyrrole = 328.4, 3-nitropyrazole = 323.1, 4-nitropyrazole = 322.0, 2-nitroimidazole = 319.7, and 4-nitroimidazole = 317.6); the absolute uncertainties are +/- 2.4 kcal/mol. In addition to the experimental studies, we have computationally investigated the gas-phase acidities and electron affinities of the azoles in this work, as well as higher-order aza- and dinitro-substituted azoles. We discuss trends in the stabilities of the deprotonated azoles based on aza substitution and nitro group placement. 4-Nitroimidazole has already found use as the anionic component in ionic liquids, and we propose that the additional nitrated azolate ions are potential candidates for the anionic component of ionic liquids.
机译：利用扩展动力学方法和替代方法进行数据分析，我们通过实验确定了六种单硝化吡咯类化合物（2-硝基吡咯= 337.0、3-硝基吡咯= 335.8、3-硝基吡唑＝ 330.5，4-硝基吡唑＝ 329.5，2-硝基咪唑＝ 327.4，和4-硝基咪唑＝ 325.0。我们报告称，由于参比酸的不确定度，绝对不确定度为+/- 2.2 kcal / mol。相对值在0.4 kcal / mol之内。将这些实验Delta H度（酸）值与在理论上的B3LYP / aug-cc-pVTZ水平计算出的Delta S度（酸）值相结合，我们报告了硝基唑的Delta G度（酸）（kcal / mol）（2 -硝基吡咯= 329.4、3-硝基吡咯= 328.4、3-硝基吡唑= 323.1、4-硝基吡唑= 322.0、2-硝基咪唑= 319.7和4-硝基咪唑= 317.6）;绝对不确定度为+/- 2.4 kcal / mol。除了实验研究之外，我们还通过计算方法研究了这项工作中吡咯以及更高阶的氮杂和二硝基取代的吡咯的气相酸性和电子亲和力。我们讨论了基于氮杂取代和硝基位置的去质子化吡咯稳定性的趋势。 4-硝基咪唑已被用作离子液体中的阴离子组分，我们建议其他硝化的偶氮硝酸盐离子可能是离子液体中阴离子组分的潜在候选者。

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