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Introduction to ligand field theory and computational chemistry
(Elsevier, 2020)
This chapter provides an introduction to the electronic structure of coordination compounds. The introduction and overview of quantum chemistry, electronic structure of atoms, ligand field theory, and computational chemistry ...
Cu(II), Mn(II) and Zn(II) complexes of hydrazones with a quaternary ammonium moiety: synthesis, experimental and theoretical characterization and cytotoxic activity
(Royal Society of Chemistry (RSC), 2022)
In this paper, Cu(II), Mn(II) and Zn(II) complexes with N,N,N-trimethyl-2-oxo-2-(2-(1-(thiazol-2-yl)ethylidene)hydrazinyl)ethan-1-aminium chloride (HL1Cl) were synthesized and characterized by single-crystal X-ray diffraction, ...
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 ...
Modeling metal-ligand bonds – from ground to excited states
(Frankfurt, Germany : MBN Research Center gGmbH, 2022)
In this talk, our efforts in understanding and controlling metal-ligand bonding will be presented, mainly
based on the density functional calculations. The influence of the excited states on the electronic ground state ...
Quantum chemical insight into excited states of organometallic molecules
(MBN Research Center gGmbH, 2023)
In this talk, we will illustrate how different quantum chemical flavors are used in practice to deal with the excited states of organometallic and coordination compounds. We will show examples of the use of the time-dependent ...
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 ...
Spin states of Mn(II) and Fe(III) complexes with thiosemicarbazone
(Viena, Austria : Institute of Applied Synthetic Chemistry, TU WienChemIT e.U., 2023)
Mn(II) and Fe(III) complexes with condensation product of thiosemicarbazide and 2-acetylthiazole have been synthesized and characterized by single-crystal X-ray diffraction. Two complexes have the same ligand system – bis ...
Synthesis and characterization of Fe(III) and Mn(II) complexes with condensation product of thiosemicarbazide and 2-acetylthiazole / Sinteza i karakterizacija kompleksa Fe(III) i Mn(II) sa kondenzacionim proizvodom tiosemikarbazida i 2-acetiltiazola
(Belgrade : Serbian Chemical Society, 2022)
The HL ligand was synthesized in the reaction of thiosemicarbazide and 2-acetylthiazole in molar
ratio 1:1 in water, with 3 drops of 2M HCl. Complex [Fe(L)2]BF4·H2O (1) was synthesized in
the reaction of ligand and ...
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, characterization and DFT calculations of Schiff base Co(III) complexes
(Materials Research Society of Serbia, 2022)
Two Co(III) complexes were synthesized and characterized by SCXRD, elemental analysis, IR, NMR and UV/Vis spectroscopy. DFT calculations were performed to elucidate the structures of Co(III)
complexes in solution.