Stradi A.,Budapest University of Technology and Economics |
Stradi A.,Eötvös Loránd University |
Molnar M.,Eötvös Loránd University |
Szakal P.,Budapest University of Technology and Economics |
And 4 more authors.
RSC Advances | Year: 2015
The combination of transfer hydrogenation reaction with the advantages of γ-valerolactone-based ionic liquids could result in an environmentally benign method for the reduction of organic substrates. Ionic liquids containing 4-hydroxyvalerate anion were applied as alternative solvents for the reduction of acetophenone, its substituted forms and different alkenes using transition metal based catalysts. The optimal conditions (e.g. type of catalyst precursor and hydrogen donor) for the transformation were also specified. This journal is © The Royal Society of Chemistry.
Mach P.,Comenius University |
Budzak S.,Matej Bel University |
Juhasz G.,Janos Selye University |
Medved' M.,Matej Bel University |
Kysel' O.,Matej Bel University
Journal of Molecular Modeling | Year: 2014
A set of representative DFT and wavefunction based theoretical approaches have been used to study ionization potentials and, predominantly, electronic charge transfer transitions in the complexes formed between TCNE as an electron acceptor and both mono and bicyclic thioamides as donors. The mentioned thioamides are of pharmacological importance due to their efficient antithyroid activity. Within a few kcal mol-1 we have found six stable conformers for complexes with each of benzothioamides and four conformers for each of monocyclic thioamides. Present theoretical study satisfactorily shows that there is a good correspondence between the CC2/Def2-TZVPP calculated excitation energies for complexes in vacuum supplemented by the DFT solvent shifts and experiment. Present theoretical study contributes to deeper understanding of the electronic nature of the ground and excited states of the complexes with antithyroid activity. © Springer-Verlag 2014.
Tukacs J.M.,Budapest University of Technology and Economics |
Fridrich B.,Budapest University of Technology and Economics |
Dibo G.,Janos Selye University |
Szekely E.,Budapest University of Technology and Economics |
Mika L.T.,Budapest University of Technology and Economics
Green Chemistry | Year: 2015
Levulinic acid was directly converted to optically active (S)-gamma-valerolactone, a proposed biomass-based chiral platform molecule. By using a SEGPHOS ligand-modified ruthenium catalyst in methanol as a co-solvent, eventually, 100% chemoselectivity, and 82% enantioselectivity were achieved. The effect of the catalyst composition and reaction parameters on the activity and selectivity was investigated in detail. The conversion of a "real" biomass derived levulinic acid to optically active GVL without decreasing the enantioselectivity was also demonstrated. © The Royal Society of Chemistry.