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Magnetic couplings mediated through the non-covalent interactions
(Pergamon-Elsevier Science Ltd, Oxford, 2012)
Density functional theory (DFT), broken symmetry (BS) approach, was applied in order to determine the mechanism of couplings through the non-covalent interactions for the series of coordination compounds bridged by strong ...
Solvent and structural effects in tautomeric 3-cyano-4-(substituted phenyl)-6-phenyl-2(1H)-pyridones: experimental and quantum chemical study
(Springer/Plenum Publishers, New York, 2014)
The tautomeric equilibria between 2-pyridone and 2-hydroxypyridine forms of methoxy, chloro, and nitro derivatives of 3-cyano-4-(2-, 3-, and 4-substituted phenyl)-6-phenyl-2(1H)-pyridones were evaluated from UV/Vis spectral ...
Computational study of protein secondary structure elements: Ramachandran plots revisited
(Elsevier Science Inc, New York, 2014)
Potential energy surface (PES) were built for nineteen amino acids using density functional theory (PW91 and DFT M062X/6-311**). Examining the energy as a function of the phi/psi dihedral angles in the allowed regions of ...
Solvent and structural effects in tautomeric 2(6)-hydroxy-4-methyl-6(2)-oxo-1-(substituted phenyl)-1,2(1,6)-dihydropyridine-3-carbonitriles: UV, NMR and quantum chemical study
(Pergamon-Elsevier Science Ltd, Oxford, 2015)
The state of the tautomeric equilibria of 2(6)-hydroxy-4-methyl-6(2)-oxo-1-(substituted phenyl)-1,2(1,6)-dihydropyridine-3-carbonitriles, 2-PY/6-PY, was evaluated using experimental and theoretical methodology. The ...
Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin-polarized DFTB3 model
(Journal of Computational Chemistry, 2019)
In this work, we explore the applicability and limitations of the current third order density functional tight binding (DFTB3) formalism for treating transition metal ions using nickel as an example. To be consistent with ...
Synthesis, characterization, DFT calculations and antimicrobial activity of Cd(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent
(Taylor & Francis Ltd, Abingdon, 2017)
The chloro (1) and isocyanato (2) Cd(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and trimethylammonium acetohydrazide chloride (Girard's T reagent) (HLCl) have been synthesized and characterized ...
Crystal structures and DFT calculations of mixed chloride-azide zinc(II) and chloride-isocyanate cadmium(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent
(Elsevier Science Bv, Amsterdam, 2018)
The mixed chloride-azide [ZnL(N-3)(1.65)Cl-0.35] (1) and chloride-isocyanate [CdL(NCO)(1.64)Cl-0.36] (2) complexes with the condensation product of 2-quinolinecarboxaldehyde and trimethylammonium aceto-hydrazide chloride ...
Elektrohemijsko ponašanje i antioksidativna aktivnost tetradentatnih Šifovih baza i njihovih bakar(II) kompleksa / Electrochemical behavior and antioxidant activity of tetradentate Schiff bases and their copper (II) complexes
(Универзитет у Београду, Хемијски факултет, 2014)
U doktorskoj disertaciji je ispitano elektrohemijsko ponašanje tetradentatnih Šifovihbaza i njihovih bakar(II) kompleksa primenom ciklične voltametrije. Izvršena jeoptimizacija uslova pri kojima je urañeno ispitivanje. ...
Synthesis, crystal structure, magnetic properties and DFT study of dinuclear Ni(II) complex with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent
(Pergamon-Elsevier Science Ltd, Oxford, 2017)
A dinuclear double end-on azido bridged KM complex [Ni2L2(mu-(1),(1)-N-3)(2)(N-3)(2)] (1) with the condensation product of 2-quinolinecarboxaldehyde and trimethylammonium acetohydrazide chloride (Girard's T reagent) (HLCl) ...
Teorijsko proučavanje strukturnih i elektronskih uticaja na magnetne osobine kompleksa prelaznih metala / Theoretical investigation of structural and electronic influences on the magnetic properties of transition metal complexes
(Универзитет у Београду, Хемијски факултет, 2013)
U okviru ove doktorske disertacije analizirane su magnetne osobinemononuklearnih i binuklearnih kompleksa prve serije prelaznih metala LF-DFT i DFTmetodama. Poznavanje magnetnih osobina kompleksnih jedinjenja omogućuje ...