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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Thermochemistry of small organosulfur compounds from a initio calculations
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Thermochemistry of small organosulfur compounds from a initio calculations

机译：从头算计算小的有机硫化合物的热化学

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摘要

Gas-phase standard enthalpies of formation, S-H bond dissociation enthalpies, and gas-phase acidities, at T = 298.15 K, for a large number of small sulfur-containing molecules were calculated by means of B3LYP, CBS-Q, G3MP2B3, and G3 approaches. The computed values are compared with available experimental results for these quantities. It is shown that the DFT approach is well-suited to predict S-H bond dissociation enthalpies and gas-phase acidities but fails completely in the estimation of enthalpies of formation from atomization enthalpies. However, three selected reactions, describing the fragmentation of larger molecules into small portions, show that the combination of the enthalpies of those reactions computed at the B3LYP level and the enthalpies of formation of the smaller molecules coming from the most economic composite approach yield excellent estimates of the gas-phase enthalpy of the larger molecules.
机译：通过B3LYP，CBS-Q，G3MP2B3和G3计算了许多小的含硫分子在T = 298.15 K时的气相标准生成焓，SH键解离焓和气相酸度方法。将这些值的计算值与可用的实验结果进行比较。结果表明，DFT方法非常适合预测S-H键的离解焓和气相酸度，但完全无法根据雾化焓估算形成焓。但是，三个选定的反应描述了较大分子的碎裂成小部分，表明以B3LYP水平计算的那些反应的焓与来自最经济的复合方法的较小分子的形成焓相结合，得出了极好的估计值分子的气相焓的变化

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