Theoretical characterization of gas–liquid chromatographic stationary phases with quantum chemical descriptors (original) (raw)

Abstract

Quantitative structure-property relationship (QSPR) solvent model has been developed for the McReynolds constants (prototypical solutes) on 36 gas-liquid chromatographic stationary phases. PM6 semiempirical quantum chemical calculations combined with conductor-like screening model (COSMO) has been utilized. From 276 descriptors considered, forward stepwise variable selection, followed by best subset selection, yielded linear regression models containing six purely quantum chemical and two hybrid, topologically based descriptors. Internal (leave-one-out and bootstrap) as well as external validation methods confirmed the predictive power of these structure-driven models across all 10 McReynolds constants, with 40 Kováts-index units overall root-mean-square prediction error estimate. (T. Körtvélyesi). intent of broadly representing various types of interactions: dispersion, dipole and induction interactions, donor-acceptor forces and hydrogen-bonding). The numerical value of each McReynolds constants is taken from the difference of the Kováts retention indices of the corresponding prototypical compound on a given phase I p and that on squalane I sq (the standard apolar reference), according to the general expression Eq. (1). y, z, u, s, h, i, k, l, m) (1)

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