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Electronic Structure and Stability of Rhodium(III)–EDTA Complexes
No full textRhodium(III) complexes with EDTA‑type ligands provide a versatile platform for exploring how chelate denticity and geometry govern structure, stability, and electronic properties. Density functional theory (DFT) calculations, combined with Energy Decomposition Analysis (EDA) and density-functional-based Ligand Field Theory (LF-DFT), were applied to a series of pentadentate and hexadentate Rhodium(III) complexes. Benchmarking against crystallographic data identified the most reliable density functional approximations for reproducing Rh–donor distances and coordination‑sphere geometries, which are critical for accurate ligand‑field splitting. LF-DFT reveals systematic correlations between chelate‑ring arrangements and d–d excitation energies, while EDA disentangles electrostatic and covalent contributions to isomer stability. The comparison of pentadentate versus hexadentate coordination highlights how subtle variations in denticity and ring size modulate excited‑state patterns and bonding interactions. These results establish quantitative links between structure and spectroscopy in Rh(III)–EDTA systems, offering a framework for interpreting experimental spectra and guiding the rational design of aminopolycarboxylate ligands and metal complexes.Centennial of Quantum Theory: Progress in Atomic and Molecular Structure (CEQPAS 2025), Institute of Physics Belgrade, Pregrevica 118, Belgrade, Serbia, 03-05 November 2025.Book of abstracts: [https://cer.ihtm.bg.ac.rs/handle/123456789/8868]Book of abstracts: [https://doi.org/10.5281/zenodo.17467615
Poster: “Polyphenol Extraction from Teucrium montanum Using Fluidized Bed”
No full textFluidized beds are systems that ensure efficient contact between the solid phase and the fluid, making them suitable for extraction processes. In this study, a fluidized bed was used for the extraction of polyphenols from plant material. Polyphenols are micronutrients and natural antioxidants found in fruits, vegetables, plants, and nuts, obtained through extraction from plant materials. Extracting polyphenols from medicinal plants is particularly important, as these compounds can be utilized in medicine, cosmetics, and the food industry. The quality of the obtained plant extracts depends on the choice of solvent and the applied extraction method.The objective of this study is to optimize the extraction of polyphenols from Teucrium montanum by evaluating three different methods: (1) a fluidized bed of plant material, (2) a three-phase fluidized bed with inert particles, and (3) conventional maceration. All extractions were performed at room temperature to preserve the stability of thermolabile polyphenols. Water and a fifty percent aqueous ethanol solution were used as solvents.The extraction kinetics of total polyphenols were monitored to evaluate the efficiency of all three extraction methods. The results showed that both fluidization techniques yielded a higher polyphenol extraction rate compared to conventional maceration. The study also showed that a higher polyphenol yield is obtained when a 50% aqueous ethanol solution is used as the extraction solvent.Poster presented at the International Conference "Biobased Future: Green Bioprocessing for Innovative Bioactive Products" - BioBased Future 2025. Abstract: [https://cer.ihtm.bg.ac.rs/handle/123456789/8449
Anti-HIV Activity of Tigliane Derivatives from Euphorbia nicaeensis Roots
No full textFive previously undescribed tigliane diterpenes (1–4 and 7), along with three known tiglianes (5, 6, and 8) were isolated from the root extract of Euphorbia nicaeensis using chromatographic techniques. The structures of the isolated compounds were determined using spectroscopic techniques. The isolated compounds were tested for anti-HIV activity against HIV-1 NL4.3 and HIV-2 ROD strains. Two derivatives (2 and 8) exhibited significant anti-HIV activity, with IC50 values ranging from 1.10 to 7.47 µM. This study highlights the potential of E. nicaeensis root as a source of novel bioactive tigliane derivatives, warranting further investigation for possible use in HIV treatment
Efficient photocatalytic treatment of pesticide industry wastewater using TiO2/ZSM-5 zeolite hybrid photocatalysts
No full textThe widespread agricultural activity and increased pesticide use resulted in water source pollution due to their toxicity. The removal of pesticides from the wastewater can save water resources and is therefore an important research direction. In particular, the treatment of pesticide industry wastewater is a challenging task. The efficiency of two hybrid photocatalysts based on TiO2 and ZSM-5 zeolite was investigated for the removal of widely used herbicide clomazone from an aqueous solution and a mixture of herbicides from an industrial wastewater sample. Eco-friendly materials, prepared using an ultrasound solid-state dispersion method, contained 20 wt% of commercial P25 TiO2 Degussa nanoparticles and TiO2 nanocrystals synthetized from nanotubes (TNT) as one component and ZSM-5 zeolite (Si/Al = 40) as the other one. The hybrid photocatalysts were characterised combining X-ray powder diffraction, Fourier transform infrared spectroscopy, ultraviolet–visible diffuse reflectance spectroscopy, scanning electron microscopy with energy dispersive spectroscopy and low temperature nitrogen adsorption. Gas chromatography coupled with mass spectrometry was employed for investigation of the occurrence and removal of pesticides. The industrial wastewater sample contained clomazone as the major contaminant along with terbuthylazine, metamitron, metribuzin, bentazon, metalaxyl, haloxyfop-methyl, mefenpyr-diethyl, dithiocarbamates and co-formulants. A complete removal of clomazone from an aqueous solution was achieved in the presence of P25–ZSM5, while 96.4% removal is observed when using TNT–ZSM5 photocatalyst after 60 min of sun simulated irradiation. TiO2/ZSM-5 zeolite hybrid photocatalysts proved to be efficient, as total pesticide removal from the industrial wastewater of 86.7% was achieved for P25–ZSM5 and 68.6% for TNT–ZSM5 after 180 min of irradiation
Assessment of Biological Activity of Low Molecular Weight 1,4-Benzoquinone Derivatives
No full textIn this paper, we aimed to evaluate whether simple, low molecular mass benzoquinone derivatives, featuring different substituents in para- and meta-position relative to the tert-butyl group, possess biological activities against major targets associated with Alzheimer’s disease. The 1,4-benzoquinone derivatives studied herein inhibited both cholinesterases in the micromolar concentration range, generally showing a preference for butyrylcholinesterase over acetylcholinesterase; formed complexes with biometal ions Fe2+, Cu2+ and Zn2+; and displayed a certain BACE1 inhibition. Moreover, the tested compounds displayed certain antioxidant activity via either electron transfer or hydrogen atom transfer mechanisms. The antioxidant capacity of the unsubstituted tert-butyl-1,4-benzoquinone (compound 1) was three times lower than that of the standard antioxidant BHT, while 2,6-disubstituted derivatives (compounds 15 and 7) exhibited peroxyl radical scavenging activity comparable to that of Trolox. Taken together with in silico-predicted low toxicity, good intestinal absorption and favorable oral bioavailability, the presented 1,4-benzoquinone derivatives are promising scaffolds for the design of more complex molecules with enhanced cholinesterase and BACE1 inhibitory activity. Furthermore, they could serve as functional substituents in other structural scaffolds to combine and enhance their biological activities
Geochemical perspective on the impact of clays and microalgae on changes in the molecular distribution of the Bujanovac peloid: A comparative study of natural versus laboratory-designed systems
No full textDuring the maturation of peloids, clay minerals significantly influence the (bio)geochemical transformations of organic matter (OM), promoting the production of beneficial lipid compounds that enhance their balneological value. This study investigated the impact of clay minerals on altering the OM composition of the Bujanovac peloid during a non-standard two-year aging period. In this context, variations in n-alkane, n-aldehyde, and fatty acid methyl ester (FAME) distributions were tracked using gas chromatography–mass spectrometry, while the mineral phase was analyzed by X-ray powder diffraction. Maturation changes were monitored by examining the geological (pre-peloid) sample, as well as raw and applied peloids. Clay minerals played a catalytic role in the maturation process of the OM, in which the relative abundance of odd long-chain n-C27, n-C29, and n-C31 alkanes declined, followed by an increase in even mid-chain n-C24 alkane in the peloids' OM. The geological sample characterized the presence of C16–C32 FAMEs and the absence of n-aldehydes, whereas the raw and applied Bujanovac peloids were rich in even-chain n-aldehydes (C18–C32) and FAMEs. Even-numbered n-aldehydes were likely formed via the de-esterification of FAMEs and, later, the β-oxidation of free fatty acids. The study also explored the potential for creating a laboratory-designed microalgal peloid by tracking the enrichment of its OM with microalgal compounds. Microalgal n-alkanes dominated the soluble OM (SOM) in the laboratory-designed peloid. This outcome is anticipated since the SOM content of the Bujanovac peloid is roughly 135 times lower than that of microalgae. Regardless of the initial OM characteristics or the clay mineral phase, organic-poor peloids will be artificially enriched with microalgal compounds, thereby adjusting their potential application in wellness practices
CCDC 2454819: Experimental Crystal Structure Determination
No full textCCDC 2454819: Space Group: P b c n (60), Cell: a 13.7242(7)Å b 9.9291(6)Å c 15.4123(10)Å, α 90° β 90° γ 90°The accepted version of the manuscript of the artocle: [https://cer.ihtm.bg.ac.rs/handle/123456789/8436]Supporting information: [https://cer.ihtm.bg.ac.rs/handle/123456789/8546]Published article: [https://cer.ihtm.bg.ac.rs/handle/123456789/8545]Crystallographic data (CCDC 2454819) for: Savić M, Mitrović A, Čobeljić B, Pevec A, Zlatar M, Gruden M, Browne WR, Di Berto Mancini M. Identifying the True Catalyst: A Mn(II) Salt versus Mn(II) Complexes in Epoxidation with m‐Chloroperbenzoic Acid. in European Journal of Organic Chemistry. 2025;:e202500432. doi: [http://dx.doi.org/10.1002/ejoc.202500432
Assessment of the potential toxic elements pollution levels in river sediments
No full textIn this paper, different approaches have been applied in the ecochemical study of the river sediments of Vlasina and the rivers in its basin. Sediment samples of river Vlasina and its tributaries (Gradska River, Tegošnička River, Ljuberađa, Pusta River, Bistrička River, Rastavnica) and Zelenička River were collected in August 2018 at 17 sites. The contents of all measured regulated elements in the investigated rivers of the Vlasina region were below the
recommended and prescribed limit values. The existence of positive correlations between most of the examined elements in sediments indicates their dominant geochemical origin. Based on the obtained PCA results, it is possible to conclude that Ni, Zn, Cu, Cr, Cd, Co and As had a dominant geological source, and the origin of lead is completely different in relation to the other elements. Since As and Cd are related to both components, it can be assumed that in addition
to natural, anthropogenic sources of these elements are also important. The obtained results confirmed the assumption that the Vlasina is one of the cleanest rivers in Serbia, as well as its tributaries.Abstract: [https://cer.ihtm.bg.ac.rs/handle/123456789/8094
Termomehanička i elektrohemijska svojstva funkcionalnih prevlaka GRAFEN/PVB
No full textThis study investigates the thermomechanical resistance
and electrochemical behaviour of a composite coating, based
on a thermoplastic polymer, poly(vinyl butyral) (PVB), known
for its great adhesion to various surfaces, with incorporated
single-layer graphene nanoplatelets. Composite coating sam-
ples are produced by solvent-casting technology, in form of
thin films in teflon moulds for the mechanical and thermal
analyses, and on a thin carbon mat as a coated carrier for
experimental electrode specimens. By employing Fourier-
transform infrared spectroscopy the interaction of the incor-
porated graphene nanoplatelets with the polymer matrix is
examined. Differential scanning calorimetry is applied to
examine the thermal resistance of the hybrid material. For
the obtained polymer/graphene films, mechanical properties
are determined: indentation hardness and tensile strength.
Electrochemical properties of the samples are investigated
by cyclic voltammetry. Results obtained for samples with
graphene nanoplatelets are compared to neat polymer and
neat carbon mat and indicate that the inclusion of graphene
significantly improves the materials’ thermomechanical re-
sistance and their potential for use as an electrode material
in electrochemical energy storage devices. These findings
suggest that PBV/graphene composites and coatings are prom-
ising materials for advanced electrochemical application
Hibridni adsorbenti na bazi gljiva za uklanjanje jona kadmijuma iz vodenih rastvora: buduće perspektive i izazovi
No full textThe use of mushrooms as adsorbents for removing metal ions from aqueous
solutions has attracted growing interest due to their structural complexity, biodegradability and abundance of functional groups suitable for binding metal
ions. This study presents key findings on cadmium ion (Cd2+) adsorption using
natural and modified adsorbents derived from the subgleba of Handkea
utriformis. Six materials were investigated: raw subgleba (Su), alkali-activated
subgleba (Sa), hydroxyapatite-coated subgleba (Sa-HAp), iron-doped
macroporous alumina ((Al,Fe)2O3), its amine-functionalized form
((Al,Fe)2O3APTES) and composite ((SaCPC-(Al,Fe)2O3APTES). Each
modification step improved surface porosity and functionality, enhancing Cd2+
binding. The successive ionic layer adsorption and reaction (SILAR) method
enabled uniform HAp deposition on Sa, forming a rough, porous surface. The
(Al,Fe)2O3 showed high ion-binding capacity, further enhanced by APTES
functionalization. The Sa integration via 3-(carbomethoxy)propanoyl chloride
(CPC) linker resulted in a hybrid material with superior adsorption efficiency.
Batch adsorption experiments confirmed increased uptake capacities for all
modified materials compared to unmodified Su. These findings demonstrate the
great potential of mushroom-based hybrid adsorbents for effective removal of
cadmium from contaminated water, supporting their further development for
wastewater treatment applications.Upotreba gljiva kao adsorbenata za uklanjanje jona metala iz vodenih rastvora
izaziva sve veće interesovanje zbog njihove strukturne složenosti,
biorazgradivosti i obilja funkcionalnih grupa pogodnih za vezivanje jona
metala. Ova studija prikazuje ključne rezultate adsorpcije jona kadmijuma
(Cd2+) korišćenjem prirodnih i modifikovanih adsorbenata dobijenih iz tkiva
subglebe vrste Handkea utriformis. Ispitano je šest materijala: subgleba (Su),
alkalno aktivirana subgleba (Sa), subgleba sa deponovanim hidroksiapatitom
(Sa-HAp), aluminijum-oksid strukturno modifikovan gvožđe(III)-oksidom
((Al,Fe)2O3), amino-funkcionalizovana forma ((Al,Fe)2O3APTES), kao i
kompozit (SaCPC-(Al,Fe)2O3APTES). Svaki korak modifikacije poboljšao je
površinsku poroznost i funkcionalnost, što je rezultiralo efikasnijim vezivanjem
Cd2+ jona. Metoda naizmenične jonske adsorpcije i reakcije (SILAR) omogućila
je ravnomerno nanošenje HAp-a na Sa, formirajući hrapavu i poroznu
površinu. Materijal (Al,Fe)2O3 pokazao je visok kapacitet vezivanja jona,
dodatno poboljšan funkcionalizacijom pomoću APTES-a. Vezivanje Sa pomoću
3-(karbometoksi)propanoil-hlorida (CPC) dovelo je do formiranja hibridnog
materijala sa izuzetnom efikasnošću. Adsorpcija je ispitivana u šaržnim
uslovima a rezultati su pokazali da su adsorpcioni kapaciteti svih
modifikovanih materijala bili veći u odnosu na polazni materijal (Su). Dobijeni
rezultati ukazuju na veliki potencijal hibridnih adsorbenata na bazi gljiva za
efikasno uklanjanje kadmijuma iz zagađenih voda, podržavajući njihovu dalju
primenu u tretmanu otpadnih voda