Novel Cd (II) Coordination Polymers Afforded with EDTA or Trans-1,2-Cdta Chelators and Imidazole, Adenine, or 9-(2-Hydroxyethyl) Adenine Coligands Belmont Sánchez, Jeannette Carolina García Rubiño, María Eugenia Matilla Hernández, Antonio Niclos Gutiérrez, Juan EDTA CDTA Adenine Cadmium Polymers Crystal structure DFT calculations We thank the “Centre de Tecnologies de la Informació” (CTI), Universitat de les Illes Balears for computational facilities. We also thank all Projects for financial support. Three mixed-ligands of Cd(II) coordination polymers were unintentionally obtained: {[Cd(µ3-EDTA)(Him)·Cd(Him)(H2O)2]·H2O}n (1), {[Cd(µ4-CDTA)(Hade)·Cd(Hade)2]}n (2), and {[Cd(µ3-EDTA)(H2O)·Cd(H9heade)(H2O)]·2H2O}n (3), having imidazole (Him), adenine (Hade) or 9-(2-hydroxyethyl)adenine (9heade) as the N-heterocyclic coligands. Compounds 2 and 3 were obtained by working with an excess of corresponding N-heterocyclic coligands. The single-crystal X-ray diffraction structures and thermogravimetric analyses are reported. The chelate moieties in all three compounds exhibit hepta-coordinated Cd centers, whereas the non-chelated Cd center is five-coordinated in 1 and six-coordinated in 2 and 3. Him and Hade take part in the seven-coordinated chelate moieties in 1 and 2, respectively. In contrast, 9heade is unable to replace the aqua ligand of the chelate [Cd (EDTA) (H2O)] moiety in 3. The thermogravimetric analysis (TGA) behavior of [Cd (H2EDTA) (H2O)]·2H2O in 1 and 3 leads to a residue of CdO, whereas the N-rich compound 2 yields CdO·Cd(NO3)2 as a residue. Density functional theory (DFT) calculations along with molecular electrostatic potential (MEP) and quantum theory of atoms-in-molecules computations were performed in adenine (compound 2) and (2-hydroxyethyl)adenine (compound 3) to analyze how the strength of the H-bonding and π-stacking interactions, respectively, are affected by their coordination to the Cd-metal center. 2020-07-15T11:49:47Z 2020-07-15T11:49:47Z 2020-05 journal article Belmont-Sánchez, J. C., García-Rubiño, M. E., Frontera, A., Matilla-Hernández, A., Castiñeiras, A., & Niclós-Gutiérrez, J. (2020). Novel Cd (II) Coordination Polymers Afforded with EDTA or Trans-1, 2-Cdta Chelators and Imidazole, Adenine, or 9-(2-Hydroxyethyl) Adenine Coligands. Crystals, 10(5), 391. [doi:10.3390/cryst10050391] http://hdl.handle.net/10481/62987 10.3390/cryst10050391 eng http://creativecommons.org/licenses/by/3.0/es/ open access Atribución 3.0 España MDPI