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Structural aspects of 4-aminoquinolines as reversible inhibitors of human acetylcholinesterase and butyrylcholinesterase
(Elsevier Ireland Ltd, 2019)
Eight derivatives of 4-aminoquinolines differing in the substituents attached to the C(4)-amino group and C(7)were synthesised and tested as inhibitors of human acetylcholinesterase (AChE)and butyrylcholinesterase (BChE). ...
Absorption and fluorescence spectral properties of azo dyes based on 3-amido-6-hydroxy-4-methyl-2-pyridone: Solvent and substituent effects
(Elsevier, 2020)
A series of nine 5-(4-substituted phenylazo)-3-amido-6-hydroxy-4-methyl-2-pyridones were synthesized and characterized by FT–IR, 1H and 13C NMR, UV–Vis, and PL spectroscopy. Photophysical properties of the dyes were examined ...
Absorption and fluorescence spectral properties of azo dyes based on 3-amido-6-hydroxy-4-methyl-2-pyridone: Solvent and substituent effects
(Elsevier, 2020)
A series of nine 5-(4-substituted phenylazo)-3-amido-6-hydroxy-4-methyl-2-pyridones were synthesized and characterized by FT–IR, 1H and 13C NMR, UV–Vis, and PL spectroscopy. Photophysical properties of the dyes were examined ...
Synthesis, structures and electronic properties of Co(III) complexes with 2-quinolinecarboxaldehyde thio- and selenosemicarbazone: A combined experimental and theoretical study
(Serbian Chemical Soc, Belgrade, 2017)
Cobalt(III) complexes derived from thio-and selenosemicarbazone ligands have been studied to elucidate the nature and consequences of S to Se substitution on their possible biological activity. Solid state structures of ...
Magnetic criteria of aromaticity in a benzene cation and anion: how does the Jahn-Teller effect influence the aromaticity?
(Oxford : Pergamon-Elsevier Science Ltd, 2012)
The aromatic/antiaromatic behavior of the Jahn-Teller UT) active benzene cation and anion has been investigated using Density Functional Theory (DFT) calculations of Nuclear Independent Chemical Shifts (NICS) and magnetic ...
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 ...
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 ...
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 ...