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RISStudy of the intramolecular hydrogen bonding of some α-cyano-1,3–diketones by using AIM and NBO calculations
The cis-enol form of β-diketones is characterized by a strong intramolecular hydrogen bond [1,2]. The formation of the hydrogen bond causes an increase in resonance conjugation through the resulting six-member chelating ...
Structure and hydrogen bond strength of the enol form of Furoylacethylacetone
From the theoretical point of view, 32 enol forms for FAA can be drawn, which only four cisenol
conformers have the six-membered chelated ring of the intramolecular hydrogen
bonding (IHB). For comparison, the ...
DFT studies on the structure and intramolecular hydrogen bond strength in 1, 2-dibenzoylcyclopentadiene
The most interesting thing in metal complexes of β-diketones comes up from their applications in science and industry. These compounds are frequently used in preparation of supported catalysts as precursors of heterogeneous ...
DFT studies on the Structure and metal-ligand bond strength in bis (trifluoroacetylacetonato)copper (II
In this paper, molecular structure, relative stability and ligand-metal bond strength of bis (trifluoroacetylaceton) copper (II), Cu (tfaa) 2, have been investigated by applying density functional theory (DFT), Natural ...
Structure and vibrational assignment of bis(benzoylacetone)copper(II)
-diketonates of various metals have been used in the preparation of supported catalysts and as precursors of heterogeneous catalysts
[1,2]. In this paper we synthesized bis(benzoylacetonato)copper(II), Cu(BA)2, by ...
The effect of phenyl substitutions on the structure and metal- ligand bond strength of copper acetylacetonate. A DFT study.
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 ...
Structure and vibrational assignment of bis(benzoylacetonato)copper(II)
Fourier transform Raman (3200–150 cm−1) and infrared (4000–100 cm−1) spectral measurements have been made for the solid copper (II) benzoylacetonate, Cu(bzac)2 and, for comparison, copper (II) acetylacetonate, Cu(acac)2. ...
Theoretical study, and infrared and Raman spectra of copper(II) chelated complex with dibenzoylmethane
There are some discrepancies in both the vibrational assignments and in the metal–ligand (M–L) bond strengths predicted in the previous studies on the copper (II) chelated complex of dibenzoylmethane, Cu(dbm)2. Also, there ...
The theoretical and experimental 1H NMR study of some beta-diketones (A DFT calculation
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 formation constants determination of α-formyl acetylacetonate complex by pH-metric titration
The copper (II) ion forms complexes with a great variety of stereochemical conformations. The stereochemistry of the copper (II) complexes appears to modulate the biological activity of the metal ion involved in many ...