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Density Functional Theory for the Study of the Multimode Jahn-Teller Effect
(Swiss Chemical Society, 2010)
The Jahn-Teller (JT) theorem states that in a molecule with a degenerate electronic state, a structural distortion must occur that lowers the symmetry, removes the degeneracy and lowers the energy. The multideterminental-DFT ...
Crystal structures, magnetic properties and DFT study of cobalt(II) azido complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent
(Oxford : Pergamon-Elsevier Science Ltd, 2018)
A tridentate NNO condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent (HLC1) in the presence of azide ions coordinates with cobalt(II) giving mononuclear azido Co(II) complex [CoHL (N-3)(3)](1) as a ...
Optimization of solid-state fermentation for enhanced production of pectinolytic complex by Aspergillus tubingensis FAT43 and its application in fruit juice processing
(Oxford University Press, 2023)
The main goal of this study was to examine the efficiency of a newly isolated fungus from quince, Aspergillus tubingensis FAT43, to produce the pectinolytic complex using agricultural and industrial waste as the substrate ...
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) ...
Density functional theory study of the multimode Jahn-Teller problem in the open-shell corannulenes and coronenes
(Elsevier, 2015)
Analysis of the multimode Jahn-Teller (JT) distortion in anions and cations of corannulene and coronene is presented, combining multideterminantal-DFT (MD-DFT) and Intrinsic Distortion Path (IDP) methods. The JT distortion ...
Synthesis, structures and magnetic properties of octahedral Co(III) complexes of heteroaromatic hydrazones with tetraisothiocyanato Co(II) anions
(Oxford : Pergamon-Elsevier Science Ltd, 2018)
Octahedral Co(III) complexes with heteroaromatic hydrazones ((E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethan-1-aminium chloride and (E)-2-(1-(thiazol-2-yl)ethylidene)hydrazine-1-carbothioamide) ...
Effect of the vinyl modification of multi-walled carbon nanotubes on the performances of waste poly(ethylene terephthalate)-based nanocomposites
(Sage Publications Ltd, London, 2017)
Production of high-performance nanocomposite materials obtained from unsaturated polyester resin, based on products of the waste poly(ethylene terephthalate) recycling, and modified multi-walled carbon nanotubes is presented. ...
Removal of heavy metals from aqueous solutions using natural and Fe(III) oxyhydroxide clinoptilolite
(Springer, 2013)
The increasing levels of industrial wastewater released to the environment present a serious
threat to human health, living resources, and ecological systems. Fe-modified zeolites were developed and tested for removal of ...
Synthesis, characterization and antimicrobial activity of pentagonal-bipyramidal isothiocyanato Co(II) and Ni(II) complexes with 2,6-diacetylpyridine bis(trimethylammoniumacetohydrazone)
(Taylor & Francis Ltd, Abingdon, 2016)
Pentagonal-bipyramidal isothiocyanato Co(II) and Ni(II) complexes with condensation product of 2,6-diacetylpyridine and trimethylammoniumacetohydrazide (Girard's T reagent) were synthesized and characterized by elemental ...
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 ...