QSRR in Liquid Chromatography Aided by Computational Chemistry
- 1 May 1993
- journal article
- research article
- Published by Taylor & Francis Ltd in Journal of Liquid Chromatography
- Vol. 16 (7), 1453-1462
- https://doi.org/10.1080/10826079308020964
Abstract
A quantitative structure-retention relation in reversed-phase liquid chromatography was studied with values calculated by computational chemistry. These values were Van der Waals volume and surface area, calculated by MOPAC-BlogP, total energy calculated by Molecular Mechanics (MM2), kinetic, potential and total energies calculated by Molecular Dynamics (MD), and total energy and dipole moment calculated by Extended Huckel theory (EH). The precision of predicted retention time of non-ionic compounds is improved by using these values instead of Van der Waals volume calculated by Bondi's method and derealization energy from literature.Keywords
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