Synthesis, spectral characterization, crystal structures, and DFT study of three new La(III) 2-amino-1-cyclopentene-1-carbodithioate complexes
Por:
Christian, Hernandez-Jimenez Christopher, Raymundo, Cea-Olivares, Hugo, Tlahuext, Marcela, Lopez-Cardoso, Perla, Roman-Bravo, Gabriela, Vargas-Pineda Diana, Maria, Cotero-Villegas Ave, Carmen, Perez-Redondo, Barroso-Flores, J., Jancik, V.
Publicada:
15 ene 2022
Resumen:
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(ACDA(4))] (1),
[N(n-Bu)(4)][La(ACDA(4)] (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. (C) 2021 Elsevier
B.V. All rights reserved.
Filiaciones:
Christian, Hernandez-Jimenez Christopher:
Univ Nacl Autonoma Mexico, Inst Quim, Circuito Exterior, Mexico City 04510, DF, Mexico
Raymundo, Cea-Olivares:
Univ Nacl Autonoma Mexico, Inst Quim, Circuito Exterior, Mexico City 04510, DF, Mexico
Hugo, Tlahuext:
Univ Autonoma Estado Morelos, Ctr Invest Quim, Cuernavaca 62210, Morelos, Mexico
Marcela, Lopez-Cardoso:
Univ Autonoma Estado Morelos, Ctr Invest Quim, Cuernavaca 62210, Morelos, Mexico
Perla, Roman-Bravo:
Univ Autonoma Estado Morelos, Ctr Invest Quim, Cuernavaca 62210, Morelos, Mexico
Gabriela, Vargas-Pineda Diana:
Univ Autonoma Estado Morelos, Ctr Invest Quim, Cuernavaca 62210, Morelos, Mexico
Maria, Cotero-Villegas Ave:
Univ Autonoma Estado Morelos, Ctr Invest Quim, Cuernavaca 62210, Morelos, Mexico
Carmen, Perez-Redondo:
Univ Autonoma Estado Morelos, Ctr Invest Quim, Cuernavaca 62210, Morelos, Mexico
Barroso-Flores, J.:
Univ Nacl Autonoma Mexico, Inst Quim, Circuito Exterior, Mexico City 04510, DF, Mexico
Univ Nacl Autonoma Mexico, Inst Quim, Mexico City 04510, DF, Mexico
Jancik, V.:
Univ Nacl Autonoma Mexico, Inst Quim, Circuito Exterior, Mexico City 04510, DF, Mexico
Univ Nacl Autonoma Mexico, Inst Quim, Mexico City 04510, DF, Mexico
UAEM UNAM, Ctr Conjunto Invest Quim Sustentable, Toluca 50200, Estado Mexico, Mexico
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