Publications in Scientific Journals:
V. Delchev, H. Mikosch:
"H-bonded complexes between acetylacetone and two molecules of methanol: HF and DFT level study";
Journal of Molecular Modeling,
11
(2005),
474
- 480.
English abstract:
Five stable H-bonded complexes (supersystems) between acetylacetone and two methanol molecules were investigated at the B3LYP and HF levels of theory using the 6-311G** and 6-11++G** basis sets. The most stable complex was found as the one with the highest relative bonding and interaction energies. All vibrational frequencies resulting from calculations with the 6-311++G** basis set were compared with the recorded IR spectrum of acetylacetone/methanol mixture in a molar ratio 1:2.
Keywords:
Ab initio calculations; Complexes; Density functional calculations; H-bonding
"Official" electronic version of the publication (accessed through its Digital Object Identifier - DOI)
http://dx.doi.org/10.1007/s00894-005-0241-1
Created from the Publication Database of the Vienna University of Technology.