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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 ...
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 ...
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, ...
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 ...
Electrospray mass spectrometric studies of a potential antitumor drug and its analogous platinum(II) and platinum(IV) complexes with the ethylenediamine-N,N '-di-3-propanoato ligand and its dibutyl ester
(Springer Wien, Wien, 2009)
The electrospray mass spectrometric (ESI-MS) behavior of the complexes trans-dichloro(ethylenediamine-N, N'-di-3-propionato) platinum(IV), trans-dibromo(ethylenediamine-N, N'-di-3-propionato) platinum( IV), dichloro ...
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 ...
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 ...
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 ...
Biological activity of two isomeric N-heteroaromatic selenosemicarbazones and their metal complexes
(Springer Wien, Wien, 2014)
New square-planar Pd(II) and Pt(II) complexes with 8-quinolinecarboxaldehyde selenosemicarbazone have been synthesized and characterized by use of elemental analysis, molar conductivity measurements, and IR and NMR ...