Претраживање
Приказ резултата 1-10 од 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 ...
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 ...
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 ...
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 ...
Electrochemical, theoretical, and morphological studies of antioxidant fullerosteroids
(Springer Wien, Wien, 2014)
Four fullerosteroidal conjugates, previously confirmed to express two- to threefold better antioxidant activity in vitro than C-60, were subjected to additional studies, including electrochemical, theoretical, and morphological ...
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 ...