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A combined d. functional theory/continuum electrostatics approach was used to est. the pKa values of metal-based compds. and their hydrolysis products. Specifically, the protonation states and abs. pKa values of [M(h6-arene)(X)(Y)(pta)]n+ (M = Ru or Os; ar ...
Organophosphorus compounds found applications in varied fields of the organic chemistry: they are particularly present in natural compounds such as the deoxyribonucleic acid (DNA) and in the field of catalysis in which their utility is also proven. Thus, t ...
The heterobitopic ligands LAB4 and LAB5 have been designed and synthesised with the ultimate aim of self-assembling dual-function lanthanide complexes containing either a magnetic and a luminescent probe or two luminescent probes emitting at different wave ...
The present invention relates to organometallic compounds useful in the treatment of metastasis. The organometallic compounds comprise a ligand that is convalently bound to a bioactive compound, which is an inhibitor of a resistance pathway or a derivative ...
The mechanism of the reaction between the complex [Re(OH)(CO)(3)(N2C2H4)] and azetidin-2-one or 3-formylamino-N-sulf onatoazetidin-2-one was investigated by using the B3LYP density functional theory methodology in conjunction with the PCM-UAHF model to tak ...
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 ...
A new polydentate tripodal ligand T2soxMe was synthesized to take advantage of the chelating effect of tridentate 8- hydroxyquinolinate subunits. Potentiometric and spectrophotometric titrations reveal seven pKa values of between 3.7 and 10.2. In water, th ...
This thesis encompasses work on the coordination chemistry and catalytic activity of half sandwich ruthenium(II)-arene phosphine complexes. The investigation of phosphine dissociation and association reactions of these complexes represents the unifying the ...
We report the solution NMR structure of a designed dimetal-binding protein, di-Zn(II) DFsc, along with a secondary refinement step employing molecular dynamics techniques. Calculation of the initial NMR structural ensemble by standard methods led to distor ...
A new target in AIDS therapy development is HIV-1 integrase (IN). It was proven that HIV-1 IN required divalent metal cations to achieve phosphodiester bond cleavage of DNA. Accordingly, all newly investigated potent IN inhibitors contain chemical fragment ...
