[Zurück]

V. Delchev, I. Shterev, H. Mikosch, N. Kochev:
"Investigation of the intermolecular proton transfer in the supersystems adenine - methanol/ethanol/i-propanol: a DFT levels study";
Journal of Molecular Modeling, 13 (2007), S. 1001 - 1008.

Twelve H-bonded supersystems between the adenine tautomers and alcohols methanol, ethanol, and i-propanol have been studied at the B3LYP/6-311G(d,p) level of theory. Their bonding and interaction energies have been calculated in order to estimate the stability of the supersystems. 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 J, Leszczynski J: J Phys Chem A 103 (1999) 2744-50)

Adenine; Density functional methods; H-bonding; MP2-calculations; Protontransfer

http://dx.doi.org/10.1007/s00894-007-0226-3

http://publik.tuwien.ac.at/files/pub-tch_8429.pdf