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Now showing items 21-30 of 42
Preparation of cyclopropanone 2,2,2-trifluoroethoxy hemiacetals via oxyallyl cation
(ARKAT USA, Inc., 2024)
Hemiacetals of cyclopropanone can be isolated and stocked, contrary to their highly reactive parent ketone. However, they are not readily converted to cyclopropanone, which limits their use as its synthetic equivalents. ...
Understanding the fate of electronically excited states by quantum chemical calculations
(Prague, Czech Republic : J. Heyrovský Institute of Physical Chemistry CAS, 2023)
The electronically excited states of transition metal complexes are classified into inter-configurational and intra-configurational metal-centered, ligand-centered, and charge transfer
states. Different (de)localization ...
Computational study of the spin-state energetics in manganese phthalocyanine
(COST Action CM1305Krakow, Poland : Faculty of Chemistry, Jagiellonian University, 2016)
Since 3d transition metal ion complexes in different spin states usually display quite different structural, spectral and magnetic properties, and also reactivity, it is important to correctly determine the spin ground ...
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 ...
Improving the HER Activity and Stability of Pt Nanoparticles by Titanium Oxynitride Support
(American Chemical Society (ACS), 2022)
Water electrolysis powered by renewables is regarded as the feasible route for the production of hydrogen, obtained at the cathode side through electrochemical hydrogen evolution reaction (HER). Herein, we present a rational ...
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.
Nucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn-Teller active molecules. Study on the cyclopentadienyl radical and cobaltocene
(Serbian Chemical Soc, Belgrade, 2015)
The aromatic/anti-aromatic behavior of the cyclopentadienyl anion (Cp-), bis(eta(5)-cyclopentadienypiron(II) (Fe(Cp)(2)), as well as of the Jahn-Teller (JT) active cyclopentadienyl radical (Cp-center dot) and bis(eta(5)- ...
Rational Design of Single Molecule Magnets - Density Functional Perspective
(Upsala UniversityKTH Stockolm, 2017)
In this work, computational study of the magnetic anisotropy in series of transition metal complexes, when changing the metal ion, or the ligands, in a controlled way will be presented. In order to achieve this goal, ligand ...
A Glimpse into the Ligand Field Theory from Density Functional Perspective
(Univ. Nova de LisboaCOST Action CM1305, 2017)
Electronic structure of transition metal complexes are commonly rationalized within the Ligand Field Theory (LFT). In LFT the Hamiltonian is parameterized in terms of one-electron (LF) parameters and two-electron repulsion ...
Copper(II) and silver(I) complexes with dimethyl 6-(pyrazine-2-yl)pyridine-3,4-dicarboxylate (py-2pz): the influence of the metal ion on the antimicrobial potential of the complex
(Royal Society of Chemistry (RSC), 2023)
Dimethyl 6-(pyrazine-2-yl)pyridine-3,4-dicarboxylate (py-2pz) was used as a ligand for the synthesis of new copper(II) and silver(I) complexes, [CuCl2(py-2pz)]2 (1), [Cu(CF3SO3)(H2O)(py-2pz)2]CF3SO3·2H2O (2), [Ag(py-2pz)2]PF6 ...