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6. Synthesis, spectral characterization, crystal structures, and DFT study of three new La(III) 2-amino-1-cyclopentene-1-carbodithioate complexes

Author

Román-Bravo Perla, López-Cardoso Marcela, Vargas-Pineda Diana Gabriela, Tlahuext Hugo, Cea-Olivares Raymundo, Cotero-Villegas Ave María, Hernández-Jiménez Christopher Christian, Vojtech Jancik, Pérez-Redondo Carmen, and Joaquín Barroso-Flores

Subjects
Lanthanide, Hydrogen bond, Ligand, Organic Chemistry, Ionic bonding, Crystal structure, Analytical Chemistry, Inorganic Chemistry, chemistry.chemical_compound, Crystallography, chemistry, Covalent bond, Molecular vibration, Cyclopentene, Spectroscopy
Abstract

s The synthesis and characterization of the first three La(III) 2-amino-1-cyclopentene-1-carbodithioate (ACDA) complexes is reported including two ionic complexes, [NEt3H][La(ACDA4)] (1), [N(n-Bu)4][La(ACDA4] (2) and [La(ACDA)3)(1,10-phenanthroline)] (3). The single-crystal X-ray structures of 1–3 correspond to the first known structural determination of ACDA rare earth complexes. Compounds 1–3 show an S,S coordination mode, and due to hydrogen bonding present in the ligands, secondary interactions were observed. DFT calculations for all the lanthanide series indicate that the ACDA ligand binds in an isobidentate fashion through low covalent M–S bonds, as evidenced by natural population analysis. Furthermore, the S,S coordination mode is overwhelmingly preferred over the N,S coordination, as demonstrated by free energy calculations from the vibrational frequency analysis.

Published
2022

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