Investigation of the intermolecular proton transfer in the supersystems adenine-methanol/ethanol/i-propanol: MP2 and DFT levels study |
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| Authors: | Vassil B Delchev Ivan G Shterev Hans Mikosch Nikolay T Kochev |
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| Institution: | (1) Computer Chemistry group, University of Plovdiv, Plovdiv, 4000, Bulgaria;(2) Department of Physical and Inorganic Chemistry, University of Food Technologies, Plovdiv, Bulgaria;(3) Institute of Chemical Technologies and Analytics, Technical University Vienna, Getreidemarkt 9, 1060 Wien, Austria |
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| Abstract: | Twelve H-bonded supersystems constructed between the adenine tautomers and methanol, ethanol, and i-propanol were studied
at the B3LYP and MP2 levels of theory using 6-311G(d,p) and 6-311++G(d,p) basis functions. The thermodynamic parameters of
the complex formations were calculated in order to estimate the exact stability of the supersystems. It was proven that the
calculated energy barriers of the alcohol-assisted proton transfers are about 60% lower than those of the intramolecular proton
transfers in adenine found earlier (Gu and Leszczynski in J Phys Chem A 103:2744–2750, 1999).
Figure H-bonded complex between i-propanol and adenine |
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| Keywords: | Adenine Density functional methods H-bonding MP2 calculations Proton transfer |
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