NDLI: A hexaaza macrocyclic ligand containing acetohydrazide pendants for Ln(III) complexation in aqueous solution. Solid-state and solution structures and DFT calculations

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Mato-iglesias, Marta Bastida, Rufina Macías, Alejandro Platas-iglesias, Carlos Núñez, Cristina Valencia, Laura
Description	Author Affiliation: Núñez C ( Departamento de Química Inorgánica, Facultade de Química, Universidade de Santiago de Compostela, Avda das Ciencias s/n., E-15782, Santiago de Compostela, Spain.)
Abstract	Lanthanide complexes of a hexaaza macrocyclic ligand containing acetohydrazide pendants (L) have been synthesised (Ln = La–Er, except Pm), and structural studies have been carried out both in the solid state and in aqueous solution. Attempts to isolate the complexes of the heaviest Ln(III) ions (Ln = Tm–Lu) were unsuccessful. The crystal structures of the ligand and its lanthanum complex have been determined by single-crystal X-ray crystallography . The X-ray crystal structure of $[La(L)]^{3+}$ shows the metal ion being ten-coordinate, with the acetohydrazide pendants situated alternatively above and below the plane of the macrocycle . The two five membered chelate rings formed by the ethylenediamine moieties adopt (δδ) [or (λλ)] conformations. The $[Ln(L)]^{3+}$ complexes have been characterised by means of density-functional theory (DFT) calculations (B3LYP model). The structures obtained from these theoretical calculations are in very good agreement with the experimental solution structures, as obtained from paramagnetic NMR measurements on the Ce(III), Pr(III), Nd(III) and Eu(III) complexes. The complexes adopt in aqueous solution a $D_{2}$ structure with the ligand adopting a (δδ) [or (λλ)] conformation.
ISSN	14779226
Issue Number	29
e-ISSN	13645447
Journal	Dalton Trans.
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2008-08-07
Publisher Place	Great Britain (UK)
Access Restriction	Subscribed
Subject Keyword	Algorithms Azides Chemistry Lanthanoid Series Elements Macrocyclic Compounds Organometallic Compounds Chemical Synthesis Water Crystallography, X-Ray Ethylenediamines Ligands Magnetic Resonance Spectroscopy Molecular Structure Solutions Journal Article Research Support, Non-U.S. Gov't
Content Type	Text
Resource Type	Article
Subject	Inorganic Chemistry

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