DFT derived solvation models for organic compounds in alkane solvents
EJ Delgado, JB Alderete, GA Jaña - Chemical physics, 2006 - Elsevier
From a density functional theory (DFT) analysis of solvation and the different components
which comprise the free energy of solvation we propose quantitative structure–property
relationship (QSPR) models to predict free energy of solvation, ΔGS0, of organic compounds
in seven alkane solvents (n-pentane, n-hexane, n-heptane, n-octane, n-nonane, n-decane,
and n-hexadecane). The data contains 151 structurally different compounds containing
diverse organic functions: unbranched and branched alkanes, cycloalkanes, aromatics …
which comprise the free energy of solvation we propose quantitative structure–property
relationship (QSPR) models to predict free energy of solvation, ΔGS0, of organic compounds
in seven alkane solvents (n-pentane, n-hexane, n-heptane, n-octane, n-nonane, n-decane,
and n-hexadecane). The data contains 151 structurally different compounds containing
diverse organic functions: unbranched and branched alkanes, cycloalkanes, aromatics …
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