ListarGI-REACT! - Artigos por tema "DFT calculations"
Mostrando ítems 1-9 de 9
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Developing the family of picolinate ligands for Mn2+ complexation
(Royal Society of Chemistry, 2016-12-22)[Abstract] We have reported here a series of ligands containing pentadentate 6,6′-(azanediylbis(methylene))dipicolinic acid units that differ in the substituent present at the amine nitrogen atom (acetate: H3DPAAA; phenyl: ... -
Effects of the substituents of pyrazole/thiazine ligands on the magnetic properties of chloro-bridged Cu(II) complexes
(Royal Society of Chemistry, 2017-09-07)[Abstract] We have synthesised and characterised the dimeric copper(II) complexes [{CuCl(PzTz)}2(μ-Cl)2], [{CuCl(DMPzTz)}2(μ-Cl)2] and [{CuCl(DPhPzTz)}2(μ-Cl)2] and the monomeric complex [CuCl2(DMPzTz)] (PzTz = ... -
Highly relaxing gadolinium based MRI contrast agents responsive to Mg2+ sensing
(Royal Society of Chemistry, 2012-04-28)[Abstract] A Gd complex based on a polyphosphonated pyridyl ligand shows a very high stability in aqueous solution (logKEuL = 25.7), a high relaxivity (8.5 mM−1 s−1 at 25 °C and 20 MHz) and a marked and selective relaxivity ... -
Optimising the relaxivities of Mn2+ complexes by targeting human serum albumin (HSA)
(Royal Society of Chemistry, 2017-07-14)[Abstract] We report two novel macrocyclic ligands based on the 1,4-DO2AM platform (1,4-DO2AM = 2,2′-(1,4,7,10-tetraazacyclododecane-1,4-diyl)diacetamide) and containing two benzyl groups attached either to the nitrogen ... -
Spectrally undiscerned isomers might lead to erroneous determination of water exchange rates of paraCEST Eu(III) agents
(American Chemical Society, 2017-07-17)[Abstract] We report a detailed study of the solution structure and water exchange rate of a Eu(III) complex with the cyclen-based ligand L1, containing (S)-2-(2-acetamido)-3-(4 (trifluoromethyl)phenyl)propanoate pendant ... -
Sulphur-rich functionalized calix[4]arenes for selective complexation of Hg2+ over Cu2+, Zn2+ and Cd2+
(Royal Society of Chemistry, 2016-08-16)[Abstract] The syntheses of two new ligands based on a calix[4]arene scaffold in the cone conformation functionalized on the phenolic positions 1 and 3 by diethylthiophosphonates (L1) or tetra(tri)thioethyleneglycol (L2) ... -
The role of the capping bond effect on pyclen natY3+/90Y3+ chelates: full control of the regiospecific N-functionalization makes the difference
(Royal Society of Chemistry, 2017-09-07)[Abstract] Thanks to a smart regiospecific N-functionalization, a pyclen based ligand bearing one picolinate and two acetate arms organized in a dissymmetric manner was synthesized for Y3+ complexation, and compared to its ... -
Tuning the copper(II) coordination properties of cyclam by subtle chemical modifications
(Royal Society of Chemistry, 2017-09-14)[Abstract] The acid–base and copper(II) coordination properties of three previously described cyclam derivatives are reported. Potentiometry, mass spectrometry, UV-vis absorption spectroscopy, electrochemistry and theoretical ... -
Zn(II), Cd(II) and Pb(II) complexation with pyridinecarboxylate containing ligands
(Royal Society of Chemistry, 2008-09-09)[Abstract] Herein, we report the coordination properties towards Zn(II), Cd(II) and Pb(II) of two hexadentate ligands containing pyridinecarboxylate groups with ethane-1,2-diamine (bcpe) or cyclohexane-1,2-diamine (bcpc) ...
