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artículo con referato
"Structural, electrochemical and theoretical study of a new chalcone derivative containing 3-thiophene rings"
Ricardo Baggio, Francisco Brovelli, Yanko Moreno, Marcela Pinto and Jorge Soto-Delgado
J. Mol. Struct. 1123 (2016) 1-7
The title chalcone, 1,3-di(thiophene-3-yl)prop-2-en-1-one (C11H8OS2) is an essentially planar molecular with its terminal thiophene rings subtending an angle of 8.9°. The crystal structure consists in the ππ stacking of molecules defining columns along [010], further linked along c by non conventional C–HO bonds, thus determining broad planar arrays parallel to (100). In addition, there are weak SS contacts connecting these weakly interacting 2D substructures. The experimental results obtained from single crystal X-ray diffraction data and the theoretical geometry calculated by molecular mechanics are in good agreement. Electrochemical records reveal an anodic profile with an unsymmetrical irreversible peak at 1.77 V and a shoulder at 1.62 V vs SCE, a behavior interpretable as due to the oxidation of reactive sites present in the molecule. On the other hand, the electrochemical reduction shows a narrow peak at -1.58 V vs SCE, a fact attributable to the carbonyl group. Finally, the values for the energy involved in the departure/arrival of electrons from border orbitals, as calculated using DFT, is compared with experimental data from cyclic voltammetry.
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