ARTICLE
This journal isMetoprolol (MET) belongs to a group of frequently used β 1 -blockers, which often occur in waste waters. The objective of this work was to employ liquid chromatography (LC) and total organic carbon methods to study the photocatalytic degradation of MET in UV irradiated aqueous suspensions of TiO 2 (Wackherr's "Oxyde de titane standard" and Degussa P25), in the presence of different electron acceptors such as molecular oxygen, hydrogen peroxide, potassium bromate, and ammonium persulfate. The degradation rates were found to be strongly influenced by the kind of electron acceptor and the type of catalyst. The optimal amount of hydrogen peroxide and potassium bromate was investigated as well. MET photocatalytic degradation was fastest in the presence of O 2 and potassium bromate with TiO 2 Degussa P25, while mineralization was most efficient in the presence of molecular oxygen alone. In all investigated cases, degradation followed a pseudo-first order kinetics. Reaction intermediates of MET degradation in the presence of different electron acceptors with both catalysts were studied in detail and a number of them were indentified using LC-ESI-MS/MS. The interactions with MET of reactive radical species relevant to this study ( − • 2 O , • OH, • 2 BrO , and − • 4 SO ) were theoretically investigated by means of density functional theory (DFT) computations. § Electronic supplementary information (ESI) available: Influence of electron acceptors on the kinetics of metoprolol photocatalytic degradation in TiO2 suspension. A combined experimental and theoretical study.− 2 8 2 O S , and − 3BrO , can act as electron acceptors to enhance the photodegradation efficiency. These electron acceptors can have several effects including: (I) avoidance of e − −h + recombination because of scavenging of conduction-band electrons; (II) increase of the concentration of • OH and (III) production of other oxidizing species that can enhance the oxidation rate of the substrate and of its intermediate compounds. 10
Density functional theory calculations were used in the theoretical investigation of the adsorption properties of sumanene towards molecules considered as common air pollutants: CO, CO₂ and NH₃. The insignificant perturbation of sumanene after adsorption and the adsorption energies obtained indicate a physisorption mechanism. It was shown that, contrary to carbon nanotubes, sumanene is able to adsorb CO molecules, and that adsorption of CO₂ by sumanene is stronger than adsorption of CO₂ by C₆₀. To better understand the adsorption characteristics of sumanene, density of states and natural bond order analyses were performed, which showed that chemical interactions exist and that these are more important mostly on the convex side. Better adsorption properties were obtained for the concave side as adsorption is dictated by physisorption mechanisms due to the specific bowl-shaped geometry of sumanene, because of which more negative charge is located precisely on the concave side. Molecular electrostatic potential surfaces were also used in order to better locate the adsorption sites and gain additional details about adsorption.
The aim of this study is to investigate the active components of representative drugs for blood pressure regulation by applying quantum mechanical computer codes and comparison of the same for the sake of obtaining knowledge about the properties associated with the electronic structure of given molecules. The study included three well-known, but not theoretically investigated enough, active components of β-blockers: acebutolol, metoprolol and atenolol. The results are in agreement with the experimental data and were used for initial assumptions concerning the degradation of these compounds.
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