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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 ...
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 ...
Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde
(Oxford : Pergamon-Elsevier Science Ltd, 2015)
Octahedral and square-planar isothiocyanato complexes of Ni(II) with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard's T reagent were synthesized and characterized by elemental analysis, IR ...
Investigation of antitumor potential of Ni(II) complexes with tridentate PNO acylhydrazones of 2-(diphenylphosphino)benzaldehyde and monodentate pseudohalides
(Springer, New York, 2016)
Square-planar azido Ni(II) complex with condensation product of 2-(diphenylphosphino)benzaldehyde and Girard's T reagent was synthesized and its crystal structure was determined. Cytotoxic activity of the azido complex and ...
Molecular Characterization of Recombinant Mus a 5 Allergen from Banana Fruit
(Humana Press Inc, Totowa, 2014)
Allergy to banana fruit appears to have become an important cause of fruit allergy in Europe. Among five allergens that have been found, beta-1,3-glucanase denoted as Mus a 5 was identified as a candidate allergen for the ...
Spherical aromaticity of Jahn-Teller active fullerene ions
(Springer Wien, Wien, 2013)
Density functional theory was applied to compute the nucleus-independent chemical shifts of fullerene (C-60), the fullerene ion C-60 (10+), and the Jahn-Teller active fullerene anion C-60 (-) and cation C-60 (+). Positioning ...
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) ...
The effect of steric repulsion on the torsional potential of n-butane: a theoretical study
(Oxford : Pergamon-Elsevier Science Ltd, 2015)
The origin of the rotational barriers in n-butane and gauche conformational energy, the prototypes of steric repulsion, has been re-examined by using energy decomposition analysis. The Pauli repulsion was found to be an ...
Theoretical study of azido gauche effect and its origin
(Royal Soc Chemistry, Cambridge, 2017)
The strength of the azido gauche effect in 1,2-diazidoethane, N-(2-azidoethyl)ethanamide, (protonated) 2-azidoethanamine and (protonated) 2-azidoethanol and its origin were theoretically studied at the MP2/6-311++G(d,p) ...
Mono BN-substituted analogues of naphthalene: a theoretical analysis of the effect of BN position on stability, aromaticity and frontier orbital energies
(Royal Soc Chemistry, Cambridge, 2018)
All isomeric BN isosteres of naphthalene have been studied theoretically, at the B3LYP/6-311+G(d,p) level, in order to investigate the effect of the BN position in a molecule on relative stability, aromaticity and frontier ...