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LIVRO QUÍMICA INORGÂNICA SHRIVER E ATKINS DOWNLOAD

 3/28/2018  admin

The combined use of ESI-MS, FTIR-ATR and theoretical calculations for the
determination of metal-citrate (metal = Cd and Pb) structures are reported. Mass
spectrometry allowed to determine the stoichiometry 1:1 and 2:1 of the
complexes, corroborating the theoretical calculations. The species found in the
ratio 2:1 had their molecular structures readjusted, since the deprotonation of
citric acid differed from what was simulated.

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Registration Code. The calculations of thermodynamic stability (Δ H 0 (aq.)) for
the complexes obtained by B3LYP/LANL2DZ were more exoenergetic than those found
by PM6. However, for both methods, the stability of the complexes follows a
trend, that is, the lowest-energy isomers in PM6 are also the most stable in
B3LYP/LANL2DZ. The infrared analysis suggested that carboxyl groups are
complexation sites and hydrogen bonds can help in the stability of the
complexes. The vibrational frequencies in B3LYP/LANL2DZ had a good correlation
with the experimental infrared results.

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