ChemInform Abstract: Synthesis of Functionalized Triarylmethanes by Combination of FeCl3‐Catalyzed Benzylations of Acetylacetone with [3 + 3] Cyclocondensations.
Rasheed Ahmad KheraIhsan UllahRasheed AhmadAbdolmajid RiahiThai Hung NguyenMuhammad SherAlexander VillingerChristine FischerPeter Langer
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Acetylacetone
Acetylacetone
Coordination complex
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The molecular structure of acetylacetone iron,hydrogen,tautomeric acetylacetone and the crystal cell of iron were calculated and optimized by using the generalized-gradient approximation method of density functional theory.Their symmetry group and total energy were also determined.Gibbs free energy of the hydrogenating reaction of acetylacetone iron to produce pure iron and acetylacetone was investigated according to the frequency analysis results.The simulation results show that the free energy of hydrogenation of acetylacetone iron to prepare enol-acetylacetone is less than that of the reaction to produce keto-acetylacetone at the same temperature.The enol-acetylacetone is the preferable product of the hydrogenating reaction of acetylacetone iron.
Acetylacetone
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Acetylacetone
Gloss (optics)
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Abstract Some new complexes of tetravalent molybdenum containing acetylacetone have been synthesized by the reaction of acetylacetone with hydrated molybdenum(IV) oxide. Two series of complexes having varied coordination linkages for acetylacetone have been isolated under appropriate conditions. All the compounds were characterized through their elemental analyses, spectral data, magnetic moment and conductance measurement.
Acetylacetone
Molybdenum oxide
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Association of acetylacetone molecules with water was studied by means of infrared absorption spectroscopy aided by matrix isolation technique. The spectra of acetylacetone–water mixtures isolated in low temperature argon and nitrogen matrices revealed additional spectral bands, not observed in the spectra of pure substances, thus confirming the formation of hydrogen bonded complexes. The precise assignment of the spectral bands was performed by varying the sample concentration, performing annealing experiments and DFT B3LYP 6-311++G(3df, 3pd) calculations. Positions of the associated water bands indicate a medium strength hydrogen bond comparable to the one observed in the water trimers. The effect of hydrogen bond formation is rather minimal for the acetylacetone molecule and our experiments confirm no significant influence on an internal hydrogen bond structure or dynamics in the acetylacetone molecule. Similar conclusions are valid in the case of the D2O D2-acetylacetone complex. Different situation is observed when CH3 groups in acetylacetone are replaced with CF3 groups. The calculated energy of the complex is twice as small. This is also confirmed by a very small bounded OH stretch shift. This observation confirms that the electronic structure of the molecular groups even relatively far away from the hydrogen bond accepting atom has a large influence on its possibility to form a hydrogen bond.
Acetylacetone
Matrix Isolation
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Acetylacetone
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Acetylacetone
Diketone
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Acetylacetone
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Abstract A mixed cobalt(III) complex containing both bis(acetylacetone) ethylenediimine and acetylacetone anions, [Co(bean)(acac)] (bean=dianion of bis (acetylacetone) ethylenediimine, acac=anion of acetylacetone), was newly prepared and its electrophilic substitution reaction at the chelate ring protone was studied by means of NCS, NBS, and NIS (NCS, NBS and NIS are the abbreviated forms of N-chloro-, N-bromo- and N-iodosuccinimide). The structures of this complex, [Co(baen)-(acac)], and of the halogenated complex were both determined to be of the β-form (cis with respect to the coordinated two oxygen atoms of baen) on the basis of their NMR spectra. The ring protons of the imine chelates were found to be more reactive than that of the acetylacetone chelate in the chlorination reaction. Then, a bi-substituted complex, [Co(baen-Cl2)(acac)], in which two chlorine atonies were attached to the two imine chelate rings, was prepared. Tri-substituted complexes, [Co(baen-X2)(acac-X)] (X=Cl, Br and I), were also prepared. The quasiaromaticity of both the acetylacetone and imine rings was considered on the basis of their NMR spectra. A new complex, [Co(baen)(OH)(H2O)], was also prepared in order to assign the NMR spectrum of the complex, [Co(baen)(acac)]. The IR, UV, and visible absorption spectra were also considered.
Acetylacetone
Imine
Proton NMR
Diketone
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In the novel acetylacetone complex (1) the ligand is coordinated as the dienediolate. All previously reported complexes contain the acetylacetone as enolate, β-diketone, π-ligand, or σ-organyl group.
Acetylacetone
Coordination complex
Diketone
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