Now showing items 1-16 of 16

    • Approaching the kinetic inertness of macrocyclic gadolinium(III)-based MRI contrast agents with highly rigid open-chain derivatives 

      Tircsó, Gyula; Regueiro-Figueroa, Martín; Nagy, Viktória; Garda, Zoltán; Garai, Tamás; Kálmán, Ferenc Krisztián; Esteban-Gómez, David; Tóth, Éva; Platas-Iglesias, Carlos (Wiley, 2016-01-08)
      [Abstract] A highly rigid open-chain octadentate ligand (H4cddadpa) containing a diaminocylohexane unit to replace the ethylenediamine bridge of 6,6′-[(ethane-1,2 diylbis{(carboxymethyl)azanediyl})bis(methylene)] dipicolinic ...
    • Definition of an intramolecular Eu‐to‐Eu energy transfer within a discrete [Eu2L] complex in solution 

      Nonat, Aline; Regueiro-Figueroa, Martín; Esteban-Gómez, David; Blas, Andrés de; Rodríguez-Blas, Teresa; Platas-Iglesias, Carlos; Charbonnière, Loïc J. (Wiley, 2012-06-25)
      [Abstract] Ligand L, based on two do3a moieties linked by the methylene groups of 6,6′‐dimethyl‐2,2′‐bipyridine, was synthesized and characterized. The addition of Ln salts to an aqueous solution of L (0.01 M Tris‐HCl, pH ...
    • Definition of the labile capping bond effect in lanthanide complexes 

      Rodríguez Rodríguez, Aurora; Regueiro-Figueroa, Martín; Esteban-Gómez, David; Rodríguez-Blas, Teresa; Patinec, Véronique; Tripier, Raphaël; Tircsó, Gyula; Carniato, Fabio; Botta, Mauro; Platas-Iglesias, Carlos (Wiley, 2017-01-23)
      [Abstract] Two macrocyclic ligands containing a cyclen unit, a methyl group, a picolinate arm, and two acetate pendant arms attached to two nitrogen atoms of the macrocycle either in trans (1,7-H3Medo2 ampa = 2,2′-(7-((6 ...
    • Density functional dependence of molecular geometries in lanthanide(III) complexes relevant to bioanalytical and biomedical applications 

      Roca Sabio, Adrián; Regueiro-Figueroa, Martín; Esteban-Gómez, David; Blas, Andrés de; Rodríguez-Blas, Teresa; Platas-Iglesias, Carlos (Elsevier, 2012-11-01)
      [Abstract] A set of 15 lanthanide-containing model systems was used to evaluate the performance of 15 commonly available density functionals (SVWN, SPL, BLYP, G96LYP, mPWLYP, B3LYP, BH&HLYP, B3PW91, BB95, mPWB95, TPSS, ...
    • Developing the family of picolinate ligands for Mn2+ complexation 

      Forgács, Attila; Pujales-Paradela, Rosa; Regueiro-Figueroa, Martín; Valencia, Laura; Esteban-Gómez, David; Botta, Mauro; Platas-Iglesias, Carlos (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: ...
    • Exceptionally inert lanthanide(III) PARACEST MRI contrast agents based on an 18-membered macrocyclic platform 

      Castro, Goretti; Regueiro-Figueroa, Martín; Esteban-Gómez, David; Bastida, Rufina; Macías, Alejandro; Pérez-Lourido, Paulo; Platas-Iglesias, Carlos; Valencia, Laura (Wiley, 2015-12-14)
      [Abstract] We report a macrocyclic ligand based on a 3,6,10,13-tetraaza-1,8(2,6)-dipyridinacyclotetradecaphane platform containing four hydroxyethyl pendant arms (L1) that forms extraordinary inert complexes with Ln3+ ions. ...
    • Gd3+-based magnetic resonance imaging contrast agent responsive to Zn2+ 

      Regueiro-Figueroa, Martín; Gündüz, Serhat; Patinec, Véronique; Logothetis, Nikos K.; Esteban-Gómez, David; Tripier, Raphaël; Angelovski, Goran; Platas-Iglesias, Carlos (American Chemical Society, 2015-10-15)
      [Abstract] We report the heteroditopic ligand H5L, which contains a DO3A unit for Gd3+ complexation connected to an NO2A moiety through a N-propylacetamide linker. The synthesis of the ligand followed a convergent route ...
    • High relaxivity Mn2+-based MRI contrast agents 

      Regueiro-Figueroa, Martín; Rolla, Gabriele A.; Esteban-Gómez, David; Blas, Andrés de; Rodríguez-Blas, Teresa; Botta, Mauro; Platas-Iglesias, Carlos (Wiley, 2014-12-16)
      [Abstract] Stable Mn2+ mono- and binuclear complexes containing pentadentate 6,6′-((methylazanediyl)bis(methylene)) dipicolinic acid coordinating units give remarkably high relaxivities due to the presence of two inner-sphere ...
    • Highly stable complexes of divalent metal ions (Mg2+, Ca2+, Cu2+, Zn2+, Cd2+, and Pb2+) with a dota‐like ligand containing a picolinate pendant 

      Regueiro-Figueroa, Martín; Ruscsák, Erika; Fra, Laura; Tircsó, Gyula; Tóth, Imre; Blas, Andrés de; Rodríguez-Blas, Teresa; Platas-Iglesias, Carlos; Esteban-Gómez, David (Wiley, 2014-12)
      [Abstract] The stability constants of complexes of the macrocyclic ligand do3a‐pic4– (H4do3a‐pic = 2,2′,2″‐{10‐[(6‐carboxypyridin‐2‐yl)methyl]‐1,4,7,10‐tetraazacyclododecane 1,4,7‐triyl}triacetic acid) with several divalent ...
    • Magnetic anisotropies in rhombic lanthanide(III) complexes do not conform to Bleaney’s theory 

      Castro, Goretti; Regueiro-Figueroa, Martín; Esteban-Gómez, David; Pérez-Lourido, Paulo; Platas-Iglesias, Carlos; Valencia, Laura (American Chemical Society, 2016-04-04)
      [Abstract] We report a complete set of magnetic susceptibilities of lanthanide complexes with a macrocyclic ligand based on a 3,6,10,13-tetraaza-1,8(2,6)-dipyridinacyclotetradecaphane platform containing four hydroxyethyl ...
    • Self‐aggregated dinuclear lanthanide(III) complexes as potential bimodal probes for magnetic resonance and optical imaging 

      Regueiro-Figueroa, Martín; Nonat, Aline; Rolla, Gabriele A.; Esteban-Gómez, David; Blas, Andrés de; Rodríguez-Blas, Teresa; Charbonnière, Loïc J.; Botta, Mauro; Platas-Iglesias, Carlos (Wiley, 2013-08-26)
      [Abstract] Homodinuclear lanthanide complexes (Ln=La, Eu, Gd, Tb, Yb and Lu) derived from a bis‐macrocyclic ligand featuring two 2,2′,2′′‐(1,4,7,10‐tetraazacyclododecane‐1,4,7 triyl)triacetic acid chelating sites linked ...
    • The relationship between NMR chemical shifts of thermally polarized and hyperpolarized 89Y complexes and their solution structures 

      Xing, Yixun; Jindal, Ashish K.; Regueiro-Figueroa, Martín; Le Fur, Mariane; Kervarec, Nelly; Zhao, Piyu; Kovacs, Zoltan; Valencia, Laura; Pérez-Lourido, Paulo; Tripier, Raphaël; Esteban-Gómez, David; Platas-Iglesias, Carlos; Sherry, A. Dean (Wiley, 2016-11-07)
      [Abstract] Recently developed dynamic nuclear polarization (DNP) technology offers the potential of increasing the NMR sensitivity of even rare nuclei for biological imaging applications. Hyperpolarized 89Y is an ideal ...
    • Transient versus static electron spin relaxation in Mn2+ complexes relevant as MRI contrast agents 

      Platas-Iglesias, Carlos; Esteban-Gómez, David; Helm, Lothar; Regueiro-Figueroa, Martín (American Chemical Society, 2016-08-18)
      [Abstract] The zero-field splitting (ZFS) parameters of the [Mn(EDTA)(H2O)]2–·2H2O and [Mn(MeNO2A)(H2O)]·2H2O systems were estimated by using DFT and ab initio CASSCF/NEVPT2 calculations (EDTA = 2,2′,2″,2‴-(ethane-1,2-di ...
    • Understanding stability trends along the lanthanide series 

      Regueiro-Figueroa, Martín; Esteban-Gómez, David; Blas, Andrés de; Rodríguez-Blas, Teresa; Platas-Iglesias, Carlos (Wiley, 2014-04-01)
      [Abstract] The stability trends across the lanthanide series of complexes with the polyaminocarboxylate ligands TETA4− (H4TETA=2,2′,2′′,2′′′‐(1,4,8,11 tetraazacyclotetradecane‐1,4,8,11‐tetrayl)tetraacetic acid), BCAED4− ...
    • Unexpected Changes in the Population of Coordination Isomers for the Lanthanide Ion Complexes of DOTMA–Tetraglycinate 

      Kumas, Cemile; Fernando, W. Shirangi; Zhao, Piyu; Regueiro-Figueroa, Martín; Kiefer, Garry E.; Martins, André F.; Platas-Iglesias, Carlos; Sherry, A. Dean (American Chemical Society, 2016-09-19)
      [Abstract] Lanthanide complexes with DOTA–tetraglycinate (DOTA-(gly)4) heavily favor the square antiprismatic (SAP) coordination isomer in aqueous solution, a structural feature that has made them useful as water-based ...
    • Water exchange rates and mechanisms in tetrahedral [Be(H2O)4]2+ and [Li(H2O)4]+ complexes using DFT methods and cluster‐continuum models 

      Regueiro-Figueroa, Martín; Esteban-Gómez, David; Pujales-Paradela, Rosa; Caneda‐Martínez, Laura; Blas, Andrés de; Platas-Iglesias, Carlos (Wiley, 2016-10-05)
      [Abstract] The water exchange reactions in aquated Li+ and Be2+ ions were investigated with density functional theory calculations performed using the [Li(H2O)4]+·14H2O and [Be(H2O)4]2+·8H2O systems and a cluster‐continuum ...