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Prikaz rezultata 1-10 od 11
Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the Co-59 shielding tensor using LF-DFT
(Springer Wien, Wien, 2011)
The ligand-field density functional theory (LF-DFT) approach is employed for calculations of the Co-59 nuclear magnetic resonance (NMR) shielding tensor of all four diastereoisomers (lambda lambda lambda, lambda lambda I ...
Solvatochromic and quantum chemical investigations of newly synthesized succinimides: substituent effect on intramolecular charge transfer
(Springer Wien, Wien, 2013)
Two series of 1-aryl-3-phenyl- and 1-aryl-3,3-diphenylpyrrolidine-2,5-diones were synthesized and their solvatochromic properties were studied in a set of 15 solvents of different polarity. The effect of specific and ...
New derivatives of hydantoin as potential antiproliferative agents: biological and structural characterization in combination with quantum chemical calculations
(Springer Wien, Wien, 2014)
Two new series of hydantoin derivatives, 3-(4-substituted benzyl)-5,5-diphenyl- and 3-(4-substituted benzyl)-5-ethyl-5-phenylhydantoins, were synthesized and their antiproliferative activity was tested against human colon ...
Reactivity of (E)-4-aryl-4-oxo-2-butenoic acid arylamides toward 2-mercaptoethanol. A LFER study
(Springer Wien, Wien, 2013)
The reactivity of fifteen (E)-4-aryl-4-oxo-2-butenoic (aroylacrylic) acid arylamides toward thiols was studied, measuring the rate constants of the addition of model thiol nucleophile, 2-mercaptoethanol. The influence of ...
Kinetics, mechanism, and DFT calculations of thermal degradation of a Zn(II) complex with N-benzyloxycarbonylglycinato ligands
(Springer Wien, Wien, 2012)
A Zn(II) complex with N-benzyloxycarbonylglycinato ligands was studied by non-isothermal methods, in particular Kissinger-Akahira-Sunose's method, and further analysis of these results was performed by Vyazovkin's algorithm ...
Study of ellagic acid electro-oxidation mechanism
(Springer Wien, Wien, 2013)
Ellagic acid is a biologically active polyphenol found in numerous fruits and vegetables. However, not many papers dealing with the electrochemical properties and protolytic equilibria of ellagic acid have been published ...
A simple and convenient synthesis of tautomeric (6 or 2)-hydroxy-4-methyl-(2 or 6)-oxo-1-(substituted phenyl)-(1,2 or 1,6)-dihydropyridine-3-carbonitriles
(Springer Wien, Wien, 2013)
A simple and convenient synthesis of tautomeric (6 or 2)-hydroxy-4-methyl-(2 or 6)-oxo-1-(substituted phenyl)-(1,2 or 1,6)-dihydropyridine-3-carbonitriles from ethyl acetoacetate and 2-cyano-N-(substituted phenyl)ethanamides ...
Density functional theory study of the magnetic coupling interaction in a series of binuclear oxalate complexes
(Springer Wien, Wien, 2012)
Magnetic couplings in oxalate-bridged binuclear complexes, namely five isomers of [(VO)(2)(ox)(SCN)(6)](4-), trans-(equatorial, equatorial), cis-(equatorial, equatorial), trans-(axial, axial), cis-(axial, axial), and (axial, ...
DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand
(Springer Wien, Wien, 2011)
Magnetic properties of the complexes [Mn(3-Clpcyd)(H(2)O)-(phen)(2)](+), [{Mn(3-Fpcyd)(MeOH)(phen)}(2)(mu-3-Fpcyd)(2)], [{Mn(3-Fpcyd)(EtOH)(phen)}(2)(mu-3-Fpcyd)(2)], [{Mn(3-Clpcyd)(MeOH)(phen)}(2)(mu-3-Clpcyd)(2)], and ...
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 ...