Publications in Scientific Journals:
V. Delchev, I. Shterev, H. Mikosch:
"Theoretical investigation (DFT and MP2) of the intermolecular proton transfer in the supersystems uracil-(H2O)n and uracil-(CH3OH)n (n=1, 2)";
Monatshefte für Chemie,
139
(2008),
4;
349
- 362.
English 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.
Keywords:
DFT calculations; Energy barriers; H-Bonding; MP2 calculations; Uracil
"Official" electronic version of the publication (accessed through its Digital Object Identifier - DOI)
http://dx.doi.org/10.1007/s00706-007-0831-y
Electronic version of the publication:
http://publik.tuwien.ac.at/files/PubDat_170500.pdf
Created from the Publication Database of the Vienna University of Technology.