Density Functional Studies on the Standard Heats of Formation for Nitroaromatic Molecules

Xin Fang Su

doi:10.4028/www.scientific.net/AMR.1095.415

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Density Functional Studies on the Standard Heats of Formation for Nitroaromatic Molecules

Abstract:

The standard heats of formation for 12 nitroaromatic molecules in gas at 298 K were calculated at B3P86/6-311G** levels using different isodesmic reactions. Comparison between the computational results and the experimental values reveals that using methane as reference compound to design isodesmic reaction is able to predict satisfactory results of heats of formation for ortho-substituted nitroaromatic molecules; however, using benzene as reference compound is able to give agreement with experimental data for meta-substituted and para-substituted nitroaromatic molecules.