Empirical quantum chemical approach to structure-gas chromatographic retention index relationship. I. Sterol acetates.
It has been found possible to correlate chromatographic retention parameters directly with molecular electronic structure by means of a linear relationship. The empirical parameters used are total energy and localized charge, calculated by the method of Del Re. They are deduced directly from the molecular structure and they permit the retention index to be calculated theoretically with an acceptable error.
D000085:Acetates; D055598:Chemical Phenomena; D002621:Chemistry; D002849:Chromatography, Gas; D013261:Sterols; D013329:Structure-Activity Relationship
D000085:Acetates; D013261:Sterols