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Volume 8, Issue 2 (Suppl) Chem Sci J 2017
ISSN: 2150-3494 CSJ, an open access journal Euro Chemistry 2017
May 11-13, 2017
May 11-13, 2017 Barcelona, Spain
4th European Chemistry Congress
Chem Sci J 2017, 8:2(Suppl)
Multidisciplinary theoretical studies of small nanostructures of carbon compounds for multiplepurposes
FernandoRuette
Instituto Venezolano de Investigaciones Cientificas (IVIC), Venezuela
Carbonaceous materials, based on polyaromatic hydrocarbons (PAH), have multiple applications particularly on: atmospheric
chemistry, heavy oil components, interstellar chemistry, liquid crystals, carbonization chemistry, catalysis, electronic components,
etc. In this presentation, several interactions between radicals with a PAH (coronene molecule) have being studied: (a) model aging
of black carbon (BC) produced in air pollution [1]; (b) formation of molecular species on carbonaceous material of the interstellar
medium (ISM) [2]; (c) the metal and metal oxides species formed on pyrolytic graphite platform (PGP), used in electrothermal
atomic absorption spectroscopy (ETAAS) [3]; (d) metal supported on graphene for the catalysis of olefin hydrogenation [4]. For
modeling the above mentioned systems, quantum chemistry calculations at DFT level, parametric, tight binding, and Monte Carlo
techniques were employed.
(a) Potential energy surfaces for •OH reaction with coronene as model of BC were evaluated to explain the aging of BC. It means,
BC destruction in atmosphere is simulated by the breaking of C-H and C-C bonds after multiple interactions with •OH with the
formation of CO2 plus H2O. This aging process goes through on the edge surface oxidation with the formation of OH, C=O, and
COOH groups. The increase of the surface hydrophilicity was analyzed by using PM6 and DFT-D, explaining water condensation [1].
(b) Several studies of molecular formation in the ISM were carried out for the formation of H2, H2O, CH4, NH3 molecules
after multiple hydrogenations by (Eley-Rideal (ER) mechanism). Events associated with these processes have been studied with the
calculation of chemisorption, diffusion, desorption, and surface reaction barriers [2]. The temperature desorption spectrum (TDS) of
H2 on graphite is simulated with a Monte Carlo approach using calculated barriers of each event with DFT. A very good theoretical
and experimental matching is obtained. The effect of multiple layers of graphene and ionization (charge effects) were also analyzed.
(c) Comparison between X-ray photoelectron spectra (XPS) and theoretical stability of possible Mo species on a model of
pyrolytic graphite at different stages of the ETAAS process was performed [3]. The interpretation of XPS in different regions of the
PGP indicates the migration of MoxOy species far from the center region. It was found that very stable oxides on the edges of the
graphite are formed, then reductions of these species are feasible because are thermodynamically favored. Carbide formation on the
dehydrogenated sites is responsible for observed species at ETAAS.
(d) Highly dispersed nanocatalyst synthetized by metal deposition on small graphenes was theoretically modeled [4]. Metallic
nickel chemisorptions on multiple sites yield a very active catalyst for hydrogen activation. The interaction with ethylene is analyzed
on different sites. Results show that the activation barrier for ethylene hydrogenation is very low. A novel catalyst is proposed for
hydrogenation of hydrocarbons.
One may conclude that carbonaceous surfaces have multivariate technological applications, particularly, for recombination of
radical species on their surfaces.
SAR156497 an exquisitely selective inhibitor of aurora kinases
Jean-Christophe Carry
Sanofi, France
The Aurora family of serine/threonine kinases is essential for mitosis. Their crucial role in cell cycle regulation and aberrant
expression in a broad range of malignancies have been demonstrated and have prompted intensive search for small molecule
Aurora inhibitors. Indeed, over ten of them have reached the clinic as potential anticancer therapies. We will report the discovery and
optimization of a novel series of tricyclic molecules that has led to SAR156497, an exquisitely selective Aurora A, -B and -C inhibitor
with in vitro and in vivo efficacy. We will also provide insights into its mode of binding to its target proteins from X-Ray data, which
could explain its selectivity.