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Theoretical investigation (DFT and MP2) of the intermolecular proton transfer in the supersystems uracil-(H2O) n and uracil-(CH3OH) n (n = 1, 2)

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Abstract

Twelve binary and eight ternary H-bonded systems between uracil and water/methanol were investigated at the B3LYP and MP2 theoretical levels using 6 − 31 + G(d) basis functions. The binary and ternary systems that contain the hydroxo-uracil tautomer H-bonded with water and methanol were found to be the most stable complexes. The calculated energy barriers of the intermolecular proton exchange showed that the methanol molecule provokes larger reduction of the energy barrier of the intermolecular proton exchange reactions than the water molecule.

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Authors and Affiliations

  1. Department of Physical Chemistry, University of Plovdiv, Plovdiv, Bulgaria

    Vassil B. Delchev

  2. Department of Physical and Inorganic Chemistry, University of Food Technologies, Plovdiv, Bulgaria

    Ivan G. Shterev

  3. Institute of Chemical Technologies and Analytics, Technical University Vienna, Wien, Austria

    Hans Mikosch

Authors
  1. Vassil B. Delchev
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  2. Ivan G. Shterev
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  3. Hans Mikosch
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Corresponding author

Correspondence to Vassil B. Delchev.

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Correspondence: Vassil B. Delchev, Department of Physical Chemistry, University of Plovdiv, Plovdiv, Bulgaria

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Delchev, V., Shterev, I. & Mikosch, H. Theoretical investigation (DFT and MP2) of the intermolecular proton transfer in the supersystems uracil-(H2O) n and uracil-(CH3OH) n (n = 1, 2). Monatsh Chem 139, 349–362 (2008). https://doi.org/10.1007/s00706-007-0831-y

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  • DOI: https://doi.org/10.1007/s00706-007-0831-y

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