Pretraživanje
Prikaz rezultata 1-10 od 653
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 ...
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 ...
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) ...
The application of zeolite nanopowder for the construction of the dense composite polymer membranes for carbon dioxide separation
(Inst Materials Physics, Bucharest, 2012)
The main task of the work is to construct the polymeric membrane that could be used for the waste gases treatment. For this purpose, membrane must have high permeability for the carbon dioxide and low permeability of the ...
Dynamic Mechanical Behaviour of Polymer Bonded Nd-Fe-B Composite Materials
(Japan Inst Metals, Sendai, 2012)
Magnetic composite materials with varied content of Nd-Fe-B particles in epoxy matrix are examined from a dynamic mechanical perspective. Structural, viscoelastic and magnetic properties of composites have been observed ...
Highly-efficient N-arylation of imidazole catalyzed by Cu(II) complexes with quaternary ammonium-functionalized 2-acetylpyridine acylhydrazone
(Elsevier, 2019)
The reaction of (E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethan-1-aminium-chloride (HLCl) with copper(II) perchlorate led to mononuclear [CuLCl]ClO4 complex (1). The same reaction with excess ...
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 ...
Effect of Sintering Temperature and Calcium amount on Compressive Strength of Brushite-Metakaolin Polymer Materials
(Association for ETRAN Society, 2022)
The effect of Ca2+ amount and sintering temperature on mechanical properties of geopolymer-brushite (GPB) binders was investigated. Brushite and raw abandoned kaolinite clay thermally transformed into metakaolin were used ...
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 ...