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Prikaz rezultata 11-20 od 22
DFT/Solvation Continuum Electrostatic Calculations of Proton Pumping in Mammalian Cytochrome c Oxidase
(COST Action CA21101 "COSY", 2023)
With computer simulations that assess pKas of critical residues, explore electron and proton pathways, and evaluate the energetics of PT and ET processes, we can provide a more in-depth understanding of the molecular ...
The role of DFT in characterization of coordination compounds: opportunities and challenges
(Viena, Austria : Institute of Applied Synthetic Chemistry, TU WienChemIT e.U., 2023)
In the last two decades, considerable theoretical efforts have been made to develop suitable methods for predicting and rationalizing the complicated electronic structure of TM compounds. However, the matter remains open ...
Density functional theory calculation of lipophilicity - bridging the gap between experiment and theory
(Belgrade : Serbian Chemical Society, 2018)
Density functional method with continuum solvation model is used for calculation of partition coefficient logKow and determination of lipophilicity of 22 most frequently used organophosphate type pesticides.
Relativistic DFT calculation and their effect on the accuracy of results
(Kragujevac, Serbia : Institute for Information Technologies, University of Kragujevac, 2023)
This study explores the significance of density functional theory (DFT) calculations with relativistic effects for two ethylenediaminetetraacetate (edta) type complexes: trans(O5)-[M(eddadp)]- (M = Rh3+, Co3+). Relativistic ...
Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes / Ispitivanje koordinacionih sposobnosti NNO i NNS Šifovih baza kao liganada u kompleksima Co(III)
(Belgrade : Serbian Chemical Society, 2022)
Two Co(III) complexes [Co(L1)2]BF4·H2O (1) and [Co(L2)(N3)3] (2) with condensation product of thiosemicarbazide and 2-acetylthiazole (HL1) and the condensation product of 2-acetylpyridine and Girard’s P reagent (HL2Cl) ...
Synthesis and characterization of Ni(III) complex with condensation product of 2-acetylpyridine and Girard’s P reagent
(Belgrade, Serbia : Materials Research Society of Serbia, 2023)
The ligand (HLCl) was synthetized by the reaction of 2-acetylpyridine and Girard’s P reagent in molar ratio 1 : 1 in ethanol (1–2 drops of cc. HCl were added). The reaction of hydrazone ligand
with the metal salt ...
Cu(II), Mn(II) and Zn(II) complexes of hydrazones with quaternary ammonium moiety: Synthesis, characterization and DFT calculation / Hidrazonski kompleksi Cu(II), Mn(II) i Zn(II) sa kvaternernim amonijum fragmentom: sinteza, karakterizacija i DFT proračuni
(Belgrade : Serbian Chemical Society, 2022)
The HLCl ligand with metal salts Cu(BF4)2‧6H2O / MnCl2‧4H2O / Zn(BF4)2‧6H2O and NaN3, in methanol form mononuclear penta-coordinated complexes [CuL(N3)(CH3OH)]BF4 (1) and [ZnL(N3)2] (2) and binuclear [Mn2L2(µ-1,1-N3)2(N3)2]⋅2CH3OH ...
Synthesis and characterization of Mn(II) and Fe(III) complexes with the condensation product of thiosemicarbazide and 2-acetylthiazole
(COST action CA21101 (COSY), 2023)
The HL ligand, (E)-2-(1-(thiazol-2-yl)ethylidene)hydrazine-1-carbothioamide, was obtained from the condensation reaction of thiosemicarbazide and 2-acetylthiazole in water. The reaction of the HL ligand with the metal ...
Chemical bonding in transition metal complexes - synergy between experiment and theory / Хемијска веза у комплексима прелазних метала - синергија експеримента и теорије
(Belgrade, Serbia : Serbian Cristallographic Soceity // Beograd, Srbija : Srpsko kristalografsko društvo, 2023)
Combining crystal structure determination and computational chemistry emerges as a powerful strategy for understanding the electronic structure of transition metal complexes. In this tallc, our efforts in understanding and ...
Unexpected Ni(III) complex with hydrazone lignad – spin state analysis / Neočekivani Ni(III) komleks sa hidrazonskim ligandom – analiza spinskih stanja
(Belgrade : Serbian Chemical Society / Beograd : Srpsko hemijsko društvo, 2023)
During synthesis of Ni(II) complex with (E)−1-(2-oxo-2-(2-(1-(pyridin-2-
yl)ethylidene)hydrazinyl)ethyl)pyridin-1-ium ligand (L) unexpected oxidation of Ni(II) to Ni(III) with atmospheric oxygen occurred at mild conditions. ...