Miljan Bigovic

Environmental status and geochemical assessment sediments of Lake Skadar, Montenegro

The environmental mobility and geochemical partitioning of ten metals were examined in sediments collected from the six locations around Lake Skadar in Montenegro. A three-step sequential extraction procedure was used to determine the distribution of the metals in various substrates of lacustrine sediments, and the concentrations were measured in the liquid extract by ICP-OES. The largest portion of the total amount of cadmium, strontium and manganese can be found in sediment bound to the hydrated iron and manganese oxides; cobalt, lead, copper and nickel in the oxidizable fraction and the highest portion of chromium, vanadium and zinc are in the residual fraction. The most mobilized and potentially mobile metals are strontium, cadmium and cobalt while the most immobilized metals are chromium, vanadium and zinc. Based on geochemical parameters, an assessment of sediment contamination by the investigated metals was performed and the results showed potential risks ranging from “no risk” to “low risk” to the environment.

Solvent, structural, quantum chemical study and antioxidative activity of symmetrical 1-methyl-2,6-bis[2-(substituted phenyl)ethenyl]pyridinium iodides

Abstract15 symmetric 1-methyl-2,6-bis[2-(substituted phenyl)ethenyl]pyridinium iodides were synthesized in this work. Their structures were characterized using IR, 1H and 13C NMR, and UV–Vis spectroscopy. DFT calculations indicated that s-trans/s-trans conformation prevail in all compounds. The effects of specific and non-specific solvent–solute interactions on the UV–Vis absorption maxima shifts were evaluated using linear solvation-free energy relationships (LSER), i.e., Kamlet–Taft and Catalán models. A linear free energy relationship (LFER) in the form of single substituent parameter equations (SSP) was used to postulate quantitative structure–property relations of substituent effect on NMR data. TD-DFT results showed dependence of electronic transition on the substituent effects. The push–pull character of these compounds was analyzed by differences in 13C chemical shift of the ethylenic double bond in 2- and 6-positions of cross-conjugated with pyridinum central ring. Also, the quotient of the occupations for the bonding π and anti-bonding π* orbitals of this bond was considered. Good correlations of the selected parameter between double bond lengths with π*/π and 13C chemical shift differences of the bridging group proved them to be adequate descriptor of push–pull character. Synthesized compounds were screened for the antioxidant activity, using 1,1-diphenyl-2-picrylhydrazyl (DPPH) and 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) radical methods, and results demonstrated moderate antioxidant potential.

Verification of the three-dimensional structure of synthesized molecule by molecular dynamic simulations

The paper presents comparison between molecular models made by using software packages, experimental results and performed simulations in molecular dynamics area with created molecule. Molecule was synthetized using organic synthesis strategy. After structural analysis, precise layout of all the atoms in space was determined. Molecule was converted into standard chemical format, visualized and prepared for simulations. Here we intend to show that it is possible, by using powerful computer infrastructure and related applications, to create good models of molecules, which can be used in simulations that produce valid characteristics of subject molecules interacting with various organic compounds.

The crystal structure of ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate, C13H10F3N3O4

Abstract C13H10F3N3O4, triclinic, P1̅ (no. 2), a = 7.0524(14) Å, b = 7.8044(16) Å, c = 12.954(3) Å, α = 97.93(3)°, β = 96.29(3)°, γ = 100.11(3)°, V = 688.6(3) Å3, Z = 2, Rgt(F) = 0.0478, wRref(F2) = 0.1140, T = 200 K.