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Zeitschriftenartikel:

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), S. 474 - 480.



Kurzfassung englisch:
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.

Schlagworte:
Ab initio calculations; Complexes; Density functional calculations; H-bonding


"Offizielle" elektronische Version der Publikation (entsprechend ihrem Digital Object Identifier - DOI)
http://dx.doi.org/10.1007/s00894-005-0241-1


Erstellt aus der Publikationsdatenbank der Technischen Universitšt Wien.