D
Dario Duca
Researcher at University of Palermo
Publications - 97
Citations - 2009
Dario Duca is an academic researcher from University of Palermo. The author has contributed to research in topics: Catalysis & Palladium. The author has an hindex of 23, co-authored 94 publications receiving 1810 citations. Previous affiliations of Dario Duca include Åbo Akademi University & University of Salerno.
Papers
More filters
Journal ArticleDOI
Structure validation of natural products by quantum-mechanical GIAO calculations of 13C NMR chemical shifts.
Giampaolo Barone,Luigi Gomez-Paloma,Dario Duca,Arturo Silvestri,Raffaele Riccio,Giuseppe Bifulco +5 more
TL;DR: In this article, 1 3 C NMR chemical shift calculations at Hartree-Fock level, using the 6-31G(d) basis set, are proposed as a tool to be applied in the structural characterization of new organic compounds, thus providing useful support in the interpretation of experimental NMR data.
Journal ArticleDOI
Comparison of different theory models and basis sets in the calculation of 13C NMR chemical shifts of natural products
TL;DR: The influence of the calculation method in mimicking experimental 13C NMR chemical shifts of 15 low‐polarity natural products singularly containing 10–20 carbon atoms was investigated by employing different quantum chemistry approaches and basis sets, both in the preliminary geometry optimizations and in the following single‐point 13C GIAO calculations of the N MR chemical shifts.
Journal ArticleDOI
Determination of the relative stereochemistry of flexible organic compounds by Ab initio methods: conformational analysis and Boltzmann-averaged GIAO 13C NMR chemical shifts.
Giampaolo Barone,Dario Duca,Arturo Silvestri,Luigi Gomez-Paloma,Raffaele Riccio,Giuseppe Bifulco +5 more
TL;DR: In this paper, the Gibbs free energy of a given carbon atom in each linear stereoisomer was considered as the average chemical shift value of the same atom in the different conformers.
Journal ArticleDOI
Selective hydrogenation of acetylene in ethylene feedstocks on Pd catalysts
TL;DR: Pumice supported palladium catalysts were compared with Pd SiO 2 and Pd Al 2 O 3 in the hydrogenation of acetylene using typical industrial ethylene feedstocks: front-end and tail-end cuts as mentioned in this paper.
Journal ArticleDOI
Selective Hydrogenation of Phenylacetylene on Pumice-Supported Palladium Catalysts
TL;DR: In this article, a five-parameter mathematical model was developed for the liquid phase selective hydrogenation of phenylacetylene to styrene on pumice-supported palladium catalysts for a large range of metallic dispersions (14% ≤ Dx ≤ to 62%).