Molecular Modelling in Chromatostructural Analysis: A New Approach to the GC/MS Study of Isomers

Abstract

The importance of gas-solid chromatography as a source of additional data for the positive structural elucidation of novel isomers by gas chromatography/mass spectrometry is discussed. As an example, a mixture of 11 isomers of perhydroanthracene and perhydrophenanthrene has been considered. The retention parameters of these isomers on thermally graphitized carbon black (TGCB) were calculated by Kiselev's method to predict the order of their separation on a column packed with TGCB. The molecular models required for these calculations were constructed using a conventional approach and molecular mechanics; the corresponding results obtained are compared. The order of separation predicted by molecular mechanics appeared close to that observed experimentally.