Abstract
An ab initio simulation of reversed-phase liquid chromatography for phenolic compounds was achieved based on molecular interaction energy values calculated using molecular mechanics calculations (MM2) of the CAChe program. The precision of the predicted retention factors from the molecular interaction energy values was equivalent to the predicted retention factors based on octanol–water partition coefficients (log P) calculated using the molecular orbital package (MOPAC). The prediction of retention factors of phenolic compounds in reversed-phase liquid chromatography in a given pH eluent was possible using the predicted dissociation constant (p K a) from the atomic partial charge without a chemical experiment if the organic modifier effect was known.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.