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The theoretical and experimental 1H NMR study of some beta-diketones (A DFT calculation
Year: 2013
Abstract:
Proton having a small mass and radius shows various characteristic phenomena such as hydrogen bonding. Recently, many researches are devoted to very strong hydrogen bonds, because of their important role in biochemical ...
The effect of phenyl substitutions on the structure and metal- ligand bond strength of copper acetylacetonate. A DFT study.
Year: 2012
Abstract:
The calculated bond lengths of Cu-O and O…O are shorter in Cu(DBM)2 than the corresponding ones in Cu(AA)2 and Cu(BA)2. The Cu-O symmetric stretching frequency is higher in Cu(DBM)2 than Cu(AA)2 and Cu(BA)2. Therefore, the ...
Vibrational assignment of dibenzoylmethane. A density functional theoretical study
Year: 2007
Abstract:
Molecular structure and vibrational frequencies of 1,3-diphenyl-1,3-propanedione, known as dibenzoylmethane (DBM), have been investigated by means of density functional theory (DFT) calculations. The results were compared ...