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Calculation of the Jahn-Teller parameters with DFT / Izračunavanje Jan-Telerovih parametara primenom teorije funkcionala gustine
(Serbian Chemical Society, 2019)
In this review, we present Density Functional Theory (DFT) procedure to calculate the Jahn-Teller (JT) parameters in a non-empirical way, which does not depend on the system at hand. Moreover, the Intrinsic Distortion Path ...
Calculation of the Jahn-Teller parameters with DFT / Izračunavanje Jan-Telerovih parametara primenom teorije funkcionala gustine
(Serbian Chemical Society, 2019)
In this review, we present Density Functional Theory (DFT) procedure to calculate the Jahn-Teller (JT) parameters in a non-empirical way, which does not depend on the system at hand. Moreover, the Intrinsic Distortion Path ...
Magnetic anisotropy in pentagonal bipyramidal complexes of first-row transition metal ions / Magnetna anizotropija u pentagonalno bipiramidalnim kompleksima prve serije prelaznih metala
(Belgrade : Serbian Chemical Society, 2022)
We present a validation study that aims to accurately describe magnetic anisotropy using the density functional theory (DFT) approach. We have examined 26 seven-coordinate high-spin first-row transition metal complexes ...
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 ...
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 ...
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 ...
Coordination preferences of Shiff base ligands with transition metals: DFT study
(Society of Biological Inorganic Chemistry, 2022)
To rationalize coordination preferences of the ligands to form mono- or binuclear complexes and coordinate differently, together with the electronic structure of transition metal ions, we performed Density Functional Theory ...
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. ...
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 ...