@misc{10481/62987,
year = {2020},
month = {5},
url = {http://hdl.handle.net/10481/62987},
abstract = {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.},
organization = {Excellence Network "Metal Ions in Biological Systems" MetalBio 	
CTQ2017-90802-REDT},
organization = {Junta de Andalucia

FQM-283},
organization = {MICIU /AEI of Spain 	
CTQ2017-85821-R},
publisher = {MDPI},
keywords = {EDTA},
keywords = {CDTA},
keywords = {Adenine},
keywords = {Cadmium},
keywords = {Polymers},
keywords = {Crystal structure},
keywords = {DFT calculations},
title = {Novel Cd (II) Coordination Polymers Afforded with EDTA or Trans-1,2-Cdta Chelators and Imidazole, Adenine, or 9-(2-Hydroxyethyl) Adenine Coligands},
doi = {10.3390/cryst10050391},
author = {Belmont Sánchez, Jeannette Carolina and García Rubiño, María Eugenia and Matilla Hernández, Antonio and Niclos Gutiérrez, Juan},
}