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Density functional theory calculation of lipophilicity for organophosphate type pesticides
(Belgrade: Serbian Chemical Society, 2017)
Density functional method with continuum solvation model is used for the calculation of the partition coefficient log KOW and the determination of lipophilicity of 22 most frequently used organophosphate type pesticides. ...
Effects of Ag+ ion doping on UV radiation absorption and luminescence profiles of fluorapatite nanomaterials obtained by neutralization method
(Polish Academy of Sciences, 2019)
In the present study we have analyzed effects of Ag+ ions doping on energetic profiles of nanophosphors materials based on fluorapatite crystal system. The UV radiation absorption and luminescence properties of monophase ...
What is the nature of binding of BF4¯, NO3¯ and ClO4¯ to Cu(II) complexes with Girard's T hydrazine? When can binuclear complexes be formed? / Kakva je priroda vezivanja BF4-, NO3- i ClO4- za komplekse Cu(II) sa Žirarovim T hidrazidom? Kada mogu nastati binuklearni kompleksi?
(Serbian Chemical Society, Belgrade / Srpsko hemijsko društvo, Beograd, 2019)
Four complexes, [CuLCl]BF4, [CuLCl]NO3, [Cu2L2Cl2](BF4)2 and [CuLCl]ClO4 having the same [CuLCl]+ moiety, (L=(E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene) hydrazi-nyl)ethan-1-amin), were characterized by ...
Exploring anatomy of experiment with DFT: Quantitative structure-activity relationship of Substituted arylazo pyridine dyes in Photocatalytic reaction
(University of Pardubice, 2019)
A series of arylazo pyridone dyes was synthesized by changing the type of the substituent
group in the diazo moiety, ranging from strong electron-donating to strong electronwithdrawing
groups. The structural and electronic ...
Theoretical study of substituent effects on structural properties of arylazo pyridone dyes
(Society of Physical Chemists of SerbiaDruštvo fizikohemičara Srbije, 2014)
Quantum chemical calculations performed by the density functional theory (DFT) were used to determine the structural parameters of arylazo pyridone dyes. The influence of electronic effects of substituent in diazo moiety ...
Synthesis, structures and electronic properties of Co(III) complexes with 2-quinolinecarboxaldehyde thio- and selenosemicarbazone: A combined experimental and theoretical study
(Serbian Chemical Soc, Belgrade, 2017)
Cobalt(III) complexes derived from thio-and selenosemicarbazone ligands have been studied to elucidate the nature and consequences of S to Se substitution on their possible biological activity. Solid state structures of ...
A Glimpse into the Ligand Field Theory from Density Functional Perspective
(Univ. Nova de LisboaCOST Action CM1305, 2017)
Electronic structure of transition metal complexes are commonly rationalized within the Ligand Field Theory (LFT). In LFT the Hamiltonian is parameterized in terms of one-electron (LF) parameters and two-electron repulsion ...
Rational Design of Single Molecule Magnets - Density Functional Perspective
(Upsala UniversityKTH Stockolm, 2017)
In this work, computational study of the magnetic anisotropy in series of transition metal complexes, when changing the metal ion, or the ligands, in a controlled way will be presented. In order to achieve this goal, ligand ...
CCDC 1917723: Experimental Crystal Structure Determination. Crystalographic data for "What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?"
(The Cambridge Crystallographic Data Centre (CCDC), 2019)
HOSCUQ : bis(μ-chloro)-bis(N-[1-(pyridin-2-yl)ethylidene]-2-(trimethylazaniumyl)ethanehydrazonate)-di-copper(iii) bis(tetrafluoroborate) Space Group: P 21/n (14), Cell: a 7.2915(3)Å b 28.1816(13)Å c 8.9402(5)Å, α 90° β ...
CCDC 1917721: Experimental Crystal Structure Determination. Crystalographic data for "What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?"
(The Cambridge Crystallographic Data Centre (CCDC), 2019)
HOSCIE : (N-[1-(pyridin-2-yl)ethylidene]-2-(trimethylazaniumyl)ethanehydrazonate)-chloro-tetrafluoroborato-copper(ii) Space Group: P 21/c (14), Cell: a 9.9440(4)Å b 9.3620(4)Å c 18.5299(7)Å, α 90° β 95.626(3)° γ 90°