Аннотация
The electrochemical behaviour of haloperidol (HP) on hanging mercury
dropping (HMDE), silver solid amalgam (p-AgSAE) and mercury-rich solid
amalgam (r-AgSAE) electrodes was investigated by cyclic and square-wave
voltammetry. Density functional theory (DFT) and Monte Carlo simulations
were carried out to explain the electrochemical mechanisms of HP
reduction that dominated our measurements. The theoretical explanation
of our experimental results was based on the molecular structure and
adsorption profile of HP on the surfaces of the electrodes. The
calculated LUMO and Hirshfeld's charges pointed to the preferential
reduction of HP at the carbonyl group. The most representative
DFT-calculated HP adsorption energies on silver, p-AgSAE and HMDE,
respectively, were -17.3, -25.9 and -28.6 kcal mol(-1). Monte Carlo
simulations suggest that HP adsorption is stronger on mercury than on
the p-AgSAE surface, explaining the sensitivity order of: p-AgSAE <
r-AgSAE < HMDE, which was confirmed experimentally. (C) 2014 Elsevier
Ltd. All rights reserved.
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