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We applied first principles molecular dynamics (MD) technique to study structure, dynamics, and magnetic interactions of the Gd3+ aqua ion dissolved in liquid water, a prototypical system for Gd-based complexes used as contrast agents for magnetic res ...
We determined the structure of the hydrated Cu(II) complex by both neutron diffraction and first-principles molecular dynamics, In contrast with the generally accepted picture, which assumes an octahedrally solvated Cu(II) ion, our experimental and theoret ...
American Association for the Advancement of Science2001
The labile cobalt (II) complex [Co(TUF)2(Pic)2] with 4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedione (TUF) bidentate and 4-methylpyridine (Pic) monodentate ligands was studied by variable temp. (VT) 19F NMR from 184 to 312 K. In contrast to the solid state, ...
2-, 3- And 4-Methoxytoluene can be selectively metalated at an O-adjacent ortho position when butylithium or tert-butyllithium in the presence of sodium (potassium) tert-butoxide or N,N,N',N",N"-pentamethyldiethylenetriamine are employed as reagents. In ...
PrCHBrCH2CHPrR (R = Br, F, or I) were converted into 1,2-dipropylcyclopropane by various metallic or organometallic reducing agents. Normally, cyclization occurred in a stereoconvergent manner, i.e. diastereomeric dihalides usually led to the same mixt. of ...
The Mulliken charges of the 12-metallacrown-3 complex (C6H6)Ru(C5H3NO2) were determined by a single point analysis at the HF level. For comparison, a Mulliken population analysis was carried out for the organic analogue 12-crown-3. The partial negativ ...
There are only few structural thermodynamic and kinetic studies on labile octahedral complexes available today. Octahedral paramagnetic compounds of cobalt(II) have an optimum electronic relaxation leading to NMR spectra with good resolution. Therefore, th ...
Organometallic ruthenium(II)-arene (RA) antitumour compounds of the general type [Ru(II)(η6-arene)(X)2(pta)], RA-pta, and [Ru(II)(η6-arene)X(en)], RA-en, (X=leaving group; pta=1,3,5-triaza-7-phosphaadamantane, en=ethylenediamine) have been investigated com ...
The ruthenium(II) hexaaqua complex [Ru(H2O)6]2+ reacts with dihydrogen under pressure to give the h2-dihydrogen ruthenium(II) pentaaqua complex [Ru(H2)(H2O)5]2+.The complex was characterized by 1H, 2H and 17O NMR: d H = -7.65 ppm, J HD = 31.2 Hz, d O = -80 ...
