H-bonded complexes between acetylacetone and two molecules of methanol: HF and DFT level study.
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.
Delchev
Vassil B
VB
Department of Physical Chemistry, University of Plovdiv, Plovdiv, Bulgaria. vdelchev@hotmail.com
Mikosch
Hans
H
D006860:Hydrogen Bonding; D000432:Methanol / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D010422:Pentanones / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013816:Thermodynamics; D014732:Vibration
D010422:Pentanones; C008790:acetylacetone; D000432:Methanol