Retention indices and quantum-chemical descriptors of aromatic compounds on stationary phases with chemically bonded copper complexes

In this paper, Kovats retention indices determined on stationary phases with chemically bonded copper complexes were con elated 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 mea. 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 (C) 2010 Elsevier B V All rights reserved