Experimental and theoretical substantiation of differences of geometric isomers of copper(II) α-amino acid chelates in ATR-FTIR spectra.
Spectrochim Acta A Mol Biomol Spectrosc
; 229: 117950, 2020 Mar 15.
Article
en En
| MEDLINE
| ID: mdl-31862653
ABSTRACT
Stereo and structural isomerism of the copper(II) chelate complexes define their biological activity. At the same time, the identification of the geometric isomers of such complexes is a nontrivial task of modern coordination chemistry. In the presented work we have studied the trans- and cis-isomers of chelates bis(S-valinato)copper(II), (R,S-valinato)copper(II) and other mixed ligand copper(II) amino acid complexes with the joint use of experimental by ATR-FTIR spectroscopy and DFT simulations. Using DFT simulations (method M06/6 311+G(d)) the optimum conformers of the geometric isomers of copper(II) a-amino acid chelate complexes were found and their characteristic stretching vibrations were established in the mid-wave region of the IR spectra. The experimental ATR-FTIR bands of the compounds well agree with the theoretical estimates. Such a joint use allows to determine of cis- and trans-isomers of copper(II) N,O-amino acid chelates in the mid-wave region of the ATR-FTIR spectrum.
Palabras clave
Texto completo:
1
Banco de datos:
MEDLINE
Asunto principal:
Compuestos Organometálicos
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Quelantes
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Espectroscopía Infrarroja por Transformada de Fourier
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Cobre
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Aminoácidos
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Modelos Teóricos
Tipo de estudio:
Prognostic_studies
Idioma:
En
Año:
2020
Tipo del documento:
Article