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Updated: Jun 16, 2026

Quantifying the Binding Interactions Between Cu(II) and Peptide Residues in the Presence and Absence of Chromophores
Published on: April 5, 2022
Retention indices and quantum-chemical descriptors of aromatic compounds on stationary phases with chemically bonded
I Rykowska1, P Bielecki, W Wasiak
1Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Poznań, Poland. obstiwo@amu.edu.pl
Abstract:
In this paper, Kováts retention indices determined on stationary phases with chemically bonded copper complexes were correlated with molecular structural parameters for aromatic compounds. Principal component regression (PCR) was applied to extract principal components from the set of 13 descriptors compiled in 5 theoretical models. Extracted components were used to model theoretical retention indices. Significant correlations were found among the retention indices of these compounds and, among others: molecular surface and molecule area, boiling point, HOMO and LUMO energies, dipole moment, dielectric energy, and double bond count. These correlations provide insights into the mechanism of chromatographic retention at the molecular level for the packings and the compounds under study.
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