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Synthesis, coordination properties and DFT studies of novel trans-disubstituted hexaaza-macrocycles containing pyridine and/or ethyldioxolane arms

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Novel trans-disubstituted hexaaza-macrocyclic ligands L1 and L2 were successfully prepared by the alkylation of the trans secondary amines presented in L with pyridine and ethyldioxolane groups, respectively. The coordination properties of compounds L1 and L2 towards different transition, post-transition and lanthanoid metal ions were explored. Colorless crystals of [NaL1 ]I and L Br2, suitable for X-ray diffraction, were obtained by slow evaporation of an acetonitrile solution of compounds L1 or L2 , showing an anti conformation between the methyl groups and the pendant arms in trans positions. The [ML1 ]n+ (M = Ni2+, Cu2+, Zn2+) systems were investigated by DFT calculations (B3LYP model).
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Keywords: Hexaazamacrocycle; disubstitution; ethyldioxolane; pyridine

Document Type: Research Article

Affiliations: 1: Inorganic Chemistry Department, Faculty of Chemistry, University of Santiago de Compostela, Santiago de Compostela, Spain; 2: Research Unit, Hospital Universitario Lucus Augusti (HULA), Servizo Galego de Saúde (SERGAS), Lugo, Spain

Publication date: October 2, 2018

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