Application of quantum-chemical approximations to environmental problems: Prediction of physical and chemical properties of TNT and related species |
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Authors: | Qasim Mohammad Kholod Yana Gorb Leonid Magers David Honea Patricia Leszczynski Jerzy |
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Institution: | US Army ERDC, Vicksburg, MS 39180, USA. |
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Abstract: | This paper presents accurate predictions of ecologically important properties of nitroaromatic compounds and their derivatives, including vapor pressure, Henry's law constants, water solubility, octanol/water partition coefficients, heats of formation and ionization potentials. The proposed technique of calculations was based on quantum-chemical methods. The relationship between the chemical structure and mentioned physico-chemical parameters of such widespread military produced contaminants as trinitrotoluene and its derivatives was considered. We revealed that the DFT level of theory combined with the COSMO-RS technique is able to predict the studied parameters with an accuracy that results in error bars of less then one logarithmic unit. |
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