Enthalpies of formation of nitromethane and nitrobenzene: Theory vs experiment
作者： Olga V. Dorofeeva , Marina A. Suntsova
DOI: 10.1016/J.JCT.2012.11.008
关键词: Isodesmic reaction 、 Standard enthalpy of formation 、 Computational chemistry 、 Nitromethane 、 Chemistry 、 Inorganic chemistry 、 Nitrobenzene 、 Nitro 、 Standard enthalpy change of formation
摘要: Abstract Enthalpies of formation gaseous nitromethane and nitrobenzene are calculated by Gaussian-4 method with the use isogyric isodesmic reactions. Of two widely-used experimental values for (−74.5 −81.0 kJ · mol−1), calculations provide strong support first one. The cited enthalpy (67.5 68.5 kJ · mol−1) based on only calorimetric investigation; both these look to be a somewhat overestimated when compared average result (62.8 kJ · mol−1) obtained from 95 reactions 26 reference nitro compounds involved. purpose present work is attract attention experimentalists new investigation nitrobenzene, probably as well.
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