Relative pKa of some anilinium derivatives in methanol,acetonitrile, and tetrahydrofurane solvents |
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Authors: | Bahram Ghalami‐Choobar Ali Ghiami‐Shomami Masoomeh Fereidoonzadeh |
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Abstract: | In this study, the relative pKa values of nine anilinium derivatives in methanol (MeOH), acetonitrile (AN), and tetrahydrofurane (THF) solutions were successfully calculated with mean absolute deviations of 0.63, 0.68, and 0.75 pKa units, respectively. To this aim, their gas‐phase basicities were computed using the CBS‐QB3 composite method. Also, conductor‐like polarizable continuum model (CPCM) with UAHF, UAKS and UA0 cavities and SM8 solvation models at HF/6‐31+G(d) level of theory were applied for the calculation of the solvation Gibbs free energies. The obtained results indicate that there is reliable correlation between the experimental and computed pKa values in the studied solutions. Therefore, to extend the pKa database for anilines, correlation equations were used to predict the pKa values in the investigated solvents. |
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Keywords: | anilines computation non‐aqueous solutions pKa |
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