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      Drastic influence of boron atom on the acidity of alcohol in both gas phase and solution phase, a DFT study

      , Article Journal of Theoretical and Computational Chemistry ; Volume 12, Issue 1 , 2013 ; 02196336 (ISSN) Kheirjou, S ; Mehrpajouh, S ; Fattahi, A ; Sharif University of Technology
      2013
      Abstract
      In this study, the drastic influence of the boron atom on the acidity of alcohol has been considered. The calculated ΔHacid (320.9-338.1 kcal/mol) and pKa range of boron containing alcohol (-0.1-9.4) indicate that the boronation of alcohol leads to considerable enhancement of its acidity. For instance, we have obtained the ΔHacid values 338.1, 335.2 kcal/mol and the pKa values 4.12, 2.81 for BH 2CH2OH, BF2CH2OH alcohols, respectively, which are much smaller than that of CH3OH (with ΔHacid = 374.9 kcal/mol and pKa = 15). The increase in the acidity of boronated alcohol can be related to the stabilization of alkoxy ion due to overlap of unoccupied orbital of boron atom with the electron pairs... 
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