@misc{10481/93372,
year = {2024},
month = {5},
url = {https://hdl.handle.net/10481/93372},
abstract = {The reaction between 5-acetylbarbituric acid and 4-dimethylthiosemicarbazide or 4-
hexamethyleneiminyl thiosemicarbazide produces 5-acetylbarbituric-4-dimethylthiosemicarbazone
(H2AcbDM) and 5-acetylbarbituric-4N-hexamethyleneiminyl thiosemicarbazone (H2Acbhexim).
Eight new complexes with different copper(II) salts have been prepared and characterized using
elemental analysis, molar conductance, UV–Vis, ESI-HRMS, FT-IR, magnetic moment, EPR, and cyclic
voltammetry. In addition, three-dimensional molecular structures of [Cu(HAcbDM)(H2O)2](NO3)·H2O
(3a), [Cu(HAcbDM)(H2O)2]ClO4 (4), and [Cu(HAcbHexim)Cl] (6) were determined by single crystal
X-ray crystallography, and an analysis of their supramolecular structure was carried out. The
H-bonded assemblies were further studied energetically using DFT calculations and MEP surface
and QTAIM analyses. In these complexes, the thiosemicarbazone coordinates to the metal ion in
an ONS-tridentate manner, in the O-enolate/S-thione form. The electrochemical behavior of the
thiosemicarbazones and their copper(II) complexes has been investigated at room temperature using
the cyclic voltammetry technique in DMFA. The Cu(II)/Cu(I) redox system was found to be consistent
with the quasi-reversible diffusion-controlled process.},
organization = {Consellería de Cultura,
Educación, Formación Profesional e Universidades, Xunta de Galicia (Spain), GPC GI-2197 (ED481B-
2022-068 2023/19)},
publisher = {MDPI},
keywords = {Thiosemicarbazone complexes},
keywords = {5-acetylbarbituric},
keywords = {Derivatives crystal structures},
title = {Synthesis, Structural Characterisation, and Electrochemical Properties of Copper(II) Complexes with Functionalized Thiosemicarbazones Derived from 5-Acetylbarbituric Acid},
doi = {10.3390/molecules29102245},
author = {Castiñeiras, Alfonso and Fernández Hermida, Nuria and García Santos, Isabel and Gómez Rodríguez, Lourdes and Frontera, Antonio and Niclos Gutiérrez, Juan},
}