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Semiconductive and Magnetic One-Dimensional Coordination Polymers of Cu(II) with Modified Nucleobases

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Departamento de Química Inorgánica, Universidad Autónoma de Madrid, 28049 Madrid, Spain
Departamento de Química Inorgánica, Universidad del País Vasco (UPV/EHU), Apartado 644, E-48080 Bilbao, Spain
§ Instituto de Ciencia Molecular (ICMol), Parque Científico, Universidad de Valencia, Catedrático José Beltrán, 2, 46980 Paterna Valencia, Spain
Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur-208016 (UP), India
Cite this: Inorg. Chem. 2013, 52, 19, 11428–11437
Publication Date (Web):September 16, 2013
Copyright © 2013 American Chemical Society

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    Abstract Image

    Four new copper(II) coordination complexes, obtained by reaction of CuX2 (X = acetate or chloride) with thymine-1-acetic acid and uracil-1-propionic acid as ligands, of formulas [Cu(TAcO)2(H2O)4]·4H2O (1), [Cu(TAcO)2(H2O)2]n (2), [Cu3(TAcO)4(H2O)2(OH)2]n·4H2O (3), and [Cu3(UPrO)2Cl2(OH)2(H2O)2]n (4) (TAcOH = thymine-1-acetic acid, UPrOH = uracil-1-propionic acid) are described. While 1 is a discrete complex, 24 are one-dimensional coordination polymers. Complexes 24 present dc conductivity values between 10–6 and 10–9 S/cm–1. The magnetic behavior of complex 2 is typical for almost isolated Cu(II) metal centers. Moderate–weak antiferromagnetic interactions have been found in complex 3, whereas a combination of strong and weak antiferromagnetic interactions have been found in complex 4. Quantum computational calculations have been done to estimate the individual “J” magnetic coupling constant for each superexchange pathway in complexes 3 and 4. Compounds 24 are the first known examples of semiconductor and magnetic coordination polymers containing nucleobases.

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    X-ray crystallographic files in CIF format for compounds 14 (CCDC 949549–949552). Crystallographic data, selected bond lengths and angles, hydrogen bonding interactions, temperature variable χmT and χm curves, calculated coupling constants, and thermal variation of the dc conductivity for compounds 14. This material is available free of charge via Internet at

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