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001-es BibID:	BIBFORM131825
Első szerző:	Madarasi Enikő kémia tanár
Cím:	Mn(II), Cu(II), and Zn(II) Complexes Based on H3nota Derivatives Possessing Picolyl and Picolinate Pendants: Structural and Equilibrium Studies ? Kinetic Inertness, Electrochemical Properties, and Relaxivity of the Mn Complexes / Enikő Madarasi, Axia Marlin, Ferenc Krisztián Kálmán, David Esteban-Gómez, Marie Cordier, Raphaël Tripier, Carlos Platas-Iglesias, Gyula Tircsó, Véronique Patinec
Dátum:	2025
ISSN:	0020-1669 1520-510X
Megjegyzések:	Two derivatives of tacn (1,4,7-triazacyclononane) are investigated for their complexation with Cu(II), Zn(II), and Mn(II). The different denticities of macrocyclic ligands Hnoapy and H2noapa offer the possibility to modulate the coordination environment and stability of the complexes. [Cu(noapy)]ClO4(H2O)2 exhibits a square-pyramidal penta-coordinated geometry in the solid state, while UV?visible and EPR spectroscopies and DFT are consistent with a hexa-coordinated species in solutions. The hexa-coordination of zinc(II) in the [Zn(noapy)]ClO4 complex was evidenced in the solid state, thanks to the formation of a 1D coordination polymer through a bridging carboxylate coordinating group. The [Mn2(noapy)2](ClO4)2?H2O complex presents a trigonal prismatic geometry around the cation similar to that of the Zn(II) complex. The stability constants of Hnoapy and H2noapa complexes were measured by pH-potentiometric titrations. The inertness of [Mn(noapa)] and [Mn(noapy)]+ complexes was assessed through Zn(II) exchange reactions, revealing that decomplexation occurs via both spontaneous and proton-assisted pathways. The electrochemical studies in aqueous solutions revealed their resistance toward oxidation at pH 6.7. Relaxivity measurements, supported by DFT calculations, confirmed the presence of one inner-sphere water molecule coordinated to Mn(II) in both [Mn(noapa)] and [Mn(noapy)]+ complexes. Furthermore, 17O NMR studies of water exchange kinetics suggested an associative activation mechanism for [Mn(noapy)]+ and a dissociative activated one for [Mn(noapa)].
Tárgyszavak:	Természettudományok Kémiai tudományok idegen nyelvű folyóiratközlemény külföldi lapban folyóiratcikk H3nota derivatives synthesis, equilibrium and kinetic studies relaxometry 17O NMR, Cyclic voltametry Mn(II), Cu(II) and Zn(II) complexes
Megjelenés:	Inorganic Chemistry. - 64 : 32 (2025), p. 16594-16607. -
További szerzők:	Marlin, Axia Kálmán Ferenc K. (1978-) (vegyész) Esteban-Gómez, David Cordier, Marie Tripier, Raphaël Platas-Iglesias, Carlos Tircsó Gyula (1977-) (vegyész, kémia tanár) Patinec, Véronique
Pályázati támogatás:	K-134694 OTKA University of Debrecen Publication Fund Egyéb Ministere de l·Enseignement Supérieur et de la Recherche and the Centre National de la Recherche Scientifique Egyéb Brittany Region Egyéb "Service Commun" of NMR of the University of Brest Egyéb Ministerio de Ciencia, Innovación y Universidades and FEDER (Grant PID2022 138335NB-I00) and Xunta de Galicia (ED431C 2023/33) Egyéb Centro de Supercomputación de Galicia (CESGA) Egyéb
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001-es BibID:	BIBFORM113922
035-os BibID:	(WoS)001044538800001 (Scopus)85168325256
Első szerző:	Marlin, Axia
Cím:	H 3 nota Derivatives Possessing Picolyl and Picolinate Pendants for Ga 3+ Coordination and 67 Ga 3+ Radiolabeling / Axia Marlin, Angus Koller,Enikő Madarasi, Marie Cordier, David Esteban-Gómez, Carlos Platas-Iglesias, Gyula Tircsó, Eszter Boros, Véronique Patinec, Raphaël Tripier
Dátum:	2023
ISSN:	0020-1669 1520-510X
Megjegyzések:	We synthesized, thanks to the regiospecific N-functionalization using an orthoamide intermediate, two tacn derivatives containing an acetate arm and either a methylpyridine or picolinic acid group, respectively Hnoapy and H2noapa, as new Ga3+ chelators for potential use in nuclear medicine. The corresponding Ga3+ complexes were synthesized and structurally characterized in solution by 1H and 13C NMR. The [Ga(noapy)]2+complex appears to exist in solution as two diasteroisomeric pairs of enantiomers, as confirmed by theorical DFT calculations, while for [Ga(noapa)]+ a single species is present in solution. Solid state investigations were possible for the [Ga(noapa)]+ complex, that crystallized from water as a pair of enantiomers. The average length of the N-Ga bonds of 2.090 ?A is identical to that found for the [Ga(nota)] complex, showing that the presence of the picolinate arm does not hinder the coordination of the ligand to the metal ion. Protonation constants of noapy- and noapa2 were determined by potentiometric titrations, providing an overall basicity ?log KiH (i = 1-4) that increases following the order noapy- < noapa2 < nota3 , as increases the negative charge of the ligand. Stability constants determined by pH-potentiometric titrations supplemented with 71Ga NMR data show that the stabilities of [Ga(noapy)]2+ and [Ga(noapa)]+ are lower when compared to [Ga(nota)], but higher than those of other standards as [Ga(aazta)]-. 67Ga radiolabeling studies were performed in order to demonstrate the potentiality of these chelators for 67/68Ga-based radiopharmaceuticals. The labeling of Hnoapy and H2noapa was nearly identical while outperforming H3nota. Stability studies were conducted in PBS and in presence of human serum transferrin, revealing no significant decomplexation of [67Ga][Ga(noapy)]2+, [67Ga][Ga(noapa)]+ compared to [67Ga][Ga(nota)]. Finally, all complexes were found to be highly hydrophilic, with calculated logD7.4 values of -3.42 ? 0.05, -3.34 ? 0.04, and -3.00 ? 0.23 for Hnoapy, H2noapa, and H3nota respectively, correlating with the charge of each complexes and the electrostatic potentials obtained with DFT.
Tárgyszavak:	Természettudományok Kémiai tudományok idegen nyelvű folyóiratközlemény külföldi lapban folyóiratcikk Ga(III) complexes tacn derivatives synthesis structure stability labeling studies
Megjelenés:	Inorganic Chemistry. - 62 : 50 (2023), p. 20634-20645. -
További szerzők:	Koller, Angus Madarasi Enikő (1995-) kémia tanár Cordier, Marie Esteban-Gómez, David Platas-Iglesias, Carlos Tircsó Gyula (1977-) (vegyész, kémia tanár) Boros Eszter Patinec, Véronique Tripier, Raphaël
Pályázati támogatás:	Ministere de l·Enseignement Superieur et de la Recherche and the Centre National de la Recherche Scientifique Egyéb Brittany Region Egyéb "Service Commun" of NMR of the University of Brest Egyéb FEDER funds from the EU (grant PID2019-104626GB-I00) Egyéb Xunta de Galicia (ED431B 2020/52) Egyéb Centro de Supercomputación de Galicia (CESGA) Egyéb NKFIH K-128201 OTKA NKFIH K-134694 OTKA Hungarian-Spanish science and technology cooperation program (2019-2.1.11-TÉT-2019-00084) Egyéb Doctoral School of Chemistry at the University of Debrecen, Hungary Egyéb
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