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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 ...
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 ...
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] ...
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 ...
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] ...
Nucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn-Teller active molecules. Study on the cyclopentadienyl radical and cobaltocene
(Serbian Chemical Soc, Belgrade, 2015)
The aromatic/anti-aromatic behavior of the cyclopentadienyl anion (Cp-), bis(eta(5)-cyclopentadienypiron(II) (Fe(Cp)(2)), as well as of the Jahn-Teller (JT) active cyclopentadienyl radical (Cp-center dot) and bis(eta(5)- ...
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 ...
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) ...
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 ...
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 ...