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Supporting Information for: "Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone"
(American Chemical Society (ACS), 2019)
Comparison of the EPR spectra of 1 and 2 (Figure S1); additional Mössbauer spectra (Figures S2–S5); Kohn–Sham molecular orbitals with dominant metal d character (Figures S6–S8); calculated principal components of the ...
Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone
(American Chemical Society (ACS), 2019)
Magnetic anisotropy in pentagonal bipyramidal complexes of Co(II) (1 and 2), Fe(III) (3 and 4), and Ni(II) (5) with a 2,2′-[2,6-pyridinediylbis(ethylidyne-1-hydrazinyl-2-ylidene)]bis[N,N,N-trimethyl-2-oxoethanaminium] ...
Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone
(American Chemical Society (ACS), 2019)
Magnetic anisotropy in pentagonal bipyramidal complexes of Co(II) (1 and 2), Fe(III) (3 and 4), and Ni(II) (5) with a 2,2′-[2,6-pyridinediylbis(ethylidyne-1-hydrazinyl-2-ylidene)]bis[N,N,N-trimethyl-2-oxoethanaminium] ...
Magnetic couplings mediated through the non-covalent interactions
(Oxford : Pergamon-Elsevier Science Ltd, 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 ...
DFT investigation of the influence of Jahn-Teller distortion on the aromaticity in square-planar arsenic and antimony clusters
(Oxford : Pergamon-Elsevier Science Ltd, 2014)
Density functional theory (DFT) calculations were performed to investigate aromaticity of tetra atomic metalloid clusters, As-4(2-) and Sb-4(2-). The careful analysis of nuclear independent chemical shifts (NICS) revealed ...
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, 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 ...
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.
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, 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 ...
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
(Oxford : Pergamon-Elsevier Science Ltd, 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) ...