Synthetic, Crystallographic, and Computational Study of Copper(II) Complexes of Ethylenediaminetetracarboxylate Ligands

Copper(II) complexes of hexadentate ethylenediaminetetracarboxylic acid type ligands H4eda3p and H4eddadp (H4eda3p = ethylenediamine-N-acetic-N,N′,N′-tri-3-propionic acid; H4eddadp = ethylenediamine-N,N′-diacetic-N,N′-di-3-propionic acid) have been prepared. An octahedral trans(O6) geometry (two propionate ligands coordinated in axial positions) has been established crystallographically for the Ba[Cu(eda3p)]·8H2O compound, while Ba[Cu(eddadp)]·8H2O is proposed to adopt a trans(O5) geometry (two axial acetates) on the basis of density functional theory calculations and comparisons of IR and UV−vis spectral data. Experimental and computed structural data correlating similar copper(II) chelate complexes have been used to better understand the isomerism and departure from regular octahedral geometry within the series. The in-plane O−Cu−N chelate angles show the smallest deviation from the ideal octahedral value of 90°, and hence the lowest strain, for the eddadp complex with two equatorial β-propionate rings. A linear dependence between tetragonality and the number of five-membered rings has been established. A natural bonding orbital analysis of the series of complexes is also presented.

Modulation of redox parameters in rat liver induced by flaxseed oil

Flaxseed oil, extracted from ripened flaxseeds, is functional food source that is associated with health benefits in many diseases, including cardiovascular, cancer, osteoporosis, etc. Besides saturated fatty acids and monounsaturated fatty acids, it also contains easily oxidized polyunsaturated fatty acids of the n-3 family. In current study, we tested the effects of commercial flaxseed oil in rat liver by measuring parameters related to free radical challenge (pro/antioxidant balance (PAB), lipid peroxidation (LPO) products and glutathione (GSH) level). Overall, applied treatment maintains general prooxidant load and antioxidant capacity since the level of PAB was unchanged. However, it exerts significant modulatory effect on particular redox parameters by increasing the amount of LPO products and consequently the susceptibility of tissue to free radical oxidative damage, which challenges the antioxidant defence system that in return elevates GSH concentration

Nickel(II) complexes of whole set of the simple ethylenediaminetetracarboxylate ligands: DFT study of complexes invoking molecular orbital and configurational analysis

The whole set of the nickel(II) complexes with no derivatized edta-type hexadentate ligands has been investigated from their structural and electronic properties. Two more complexes have been prepared in order to complete the whole set: trans(O5)-Mg[Ni(ed3ap)]·8H2O and trans(O5O6)-Ba[Ni(eda3p)]·4H2O complexes. trans(O5) geometry has been verified crystallographicaly and trans(O5O6) geometry of the second complex has been predicted by the DFT theory and spectral analysis. Mutual dependance has been established between: the number of the five-membered carboxylate rings, octahedral/tetrahedral deviation of metal-ligand/nitrogen-neighbour-atom angles, charge-transfer energies (CTE) calculated by the Morokuma’s energetic decomposition analysis and energy of the absorption bands and HOMO–LUMO gap.

The quality of some soils on Kosmaj from the aspect of medicinal plants and aromatic plants

In the paper the results of study of soil ecological quality in the area of Kosmaj, from the aspect of chemical degradation process, are presented. The aim of this investigation is to define the possible, limiting and endangered factors for development of medicinal and aromatical plants. The estimate of soil quality was done on the bases of calculation of indicator values of availability of nitrogen (N), phosphorous (P), base cations and heavy metals and sensitivity to acidification

Copper(II) complexes with unsymmetrical pentadentate ed3a-type diamino-tricarboxylate ligands. Crystal structures, configurational analysis and DFT study of complexes

The O-O-N-N-O-type pentadentate ligands H(3)ed3a, H(3)pd3a and H(3)pd3p (H(3)ed3a stands ethylenediamine-N,N,N'-triacetic acid; H3pd3a stands 1,3-propanediamine-N,N,N'-triacetic acid and H3pd3p stands 1,3-propanediamine-N,N,N'-tri-3-propionic acid) and the corresponding novel octahedral or square-planar/trigonal-bipyramidal copper(II) complexes have been prepared and characterized. H(3)ed3a, H(3)pd3a and H(3)pd3p ligands coordinate to copper(II) ion via five donor atoms (three deprotonated carboxylate atoms and two amine nitrogens) affording octahedral in case of ed3a(3-) and intermediate square-pyramidal/trigonal-bipyramidal structure in case of pd3a(3-) and pd3p(3-). A six coordinate, octahedral geometry has been established crystallographically for the [Mg(H2O)(6)][Cu(ed3a) (H2O)](2) center dot 2H(2)O complex and five coordinate square-pyramidal for the [Mg(H2O)(5)Cu(pd3a)][Cu(pd3a)] center dot 2H(2)O. Structural data correlating similar chelate Cu(II) complexes have been used for the better understanding the pathway: octahedral -> square-pyramidal trigonal- bipyramid geometry. An extensive configuration analysis is discussed in relation to information obtained for similar complexes. The infra-red and electronic absorption spectra of the complexes are discussed in comparison with related complexes of known geometries. Molecular mechanics and density functional theory (DFT) programs have been used to model the most stable geometric isomer yielding, at the same time, significant structural data. The results from density functional studies have been compared with X-ray data. (c) 2006 Elsevier B.V. All rights reserved

CCDC 628341: Experimental Crystal Structure Determination

Related Article: Z.D.Matovic, A.Meetsa, V.D.Miletic, P.J.van Koningsbruggen|2007|Inorg.Chim.Acta|360|2420|doi:10.1016/j.ica.2006.12.015,An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

CCDC 932753: Experimental Crystal Structure Determination

Related Article: Srećko R. Trifunović, Vesna D. Miletić, Verica V. Jevtić, Auke Meetsma, Zoran D. Matović|2013|Dalton Trans.|42|13357|doi:10.1039/C3DT51099A,An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

CCDC 628340: Experimental Crystal Structure Determination

Related Article: Z.D.Matovic, A.Meetsa, V.D.Miletic, P.J.van Koningsbruggen|2007|Inorg.Chim.Acta|360|2420|doi:10.1016/j.ica.2006.12.015,An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

CCDC 729244: Experimental Crystal Structure Determination

Related Article: V.D.Miletic, A.Meetsma, P.J.van Koningsbruggen, Z.D.Matovic|2009|Inorg.Chem.Commun.|12|720|doi:10.1016/j.inoche.2009.05.029,An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

Study of the floristic composition of fir-spruce-beech forests in Serbia and Bosnia-Herzegovina

The mixed forest of fir, spruce, and beech (Piceo-Abietetum Čolić 1965) is an important and widespread plant community on the Balkan Peninsula. Within the Dinarides, it occupies the upper zone of the beech-fir forest belt, establishing a regional belt of vegetation in the Illyrian province. This community occupies significant areas in western and southwestern Serbia where it also creates a regional belt, thus confirming that this part of Serbia belongs to the Illyrian floral-geographical province. This paper compares the floristic composition of the fir-spruce-beech forests in Serbia and Bosnia-Herzegovina in order to determine the differences between the study stands. A total of 29 relevés were analyzed, 17 from the mountain of Lisina (Bosnia-Herzegovina) and 12 from the Pešter plateau (Serbia). Cluster analysis revealed a clear differentiation between the study stands and species in Bosnia-Herzegovina and those in Serbia. The main difference is in the dominant species: Fagus moesiaca (K. Maly) Czecz. in Serbia and Fagus sylvatica L. in Bosnia-Herzegovina. In Bosnia-Herzegovina, the forest grows under conditions of a uniform, maritime and humid climate, while in Serbia it grows under conditions of a continental climate with less rainfall and a strong zoo-anthropogenic impact. Regarding the spectrum of life forms, there are more phanerophytes and geophytes in Bosnia-Herzegovina than in Serbia. On the other hand, the spectrum of floral elements in Serbia is richer in xerophilous, Balkan and sub-Mediterranean floral elements