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Definition of the labile capping bond effect in lanthanide complexes
(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
(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, ...
Understanding stability trends along the lanthanide series
(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− ...
Water exchange rates and mechanisms in tetrahedral [Be(H2O)4]2+ and [Li(H2O)4]+ complexes using DFT methods and cluster‐continuum models
(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 ...
The relationship between NMR chemical shifts of thermally polarized and hyperpolarized 89Y complexes and their solution structures
(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 ...
Common Reactivity and Properties of Heme Peroxidases: A DFT Study of Their Origin
(MDPI, 2023-01-28)
[Abstract] Electronic structure calculations using the density-functional theory (DFT) have been performed to analyse the effect of water molecules and protonation on the heme group of peroxidases in different redox (ferric, ...
Hyperfine coupling constants on inner‐sphere water molecules of GdIII‐based MRI contrast agents
(Wiley, 2012-11-02)
[Abstract] Herein we present a theoretical investigation of the hyperfine coupling constants (HFCCs) on the inner‐sphere water molecules of [Gd(H2O)8]3+ and different GdIII‐based magnetic resonance imaging contrast agents ...
Receptor versus counterion: capability of N,N′‐Bis(2‐aminobenzyl)‐diazacrowns for giving endo‐ and/or exocyclic coordination of ZnII
(Wiley, 2007-03-20)
[Abstract] The structure of ZnII complexes with receptors L1 and L2[L1 = N,N′‐bis(2‐aminobenzyl)‐1,10‐diaza‐15‐crown‐5 and L2 = N,N′‐bis(2‐aminobenzyl)‐4,13‐diaza‐18‐crown‐6] was studied both in the solid state and in ...