Empirical quantum chemical approach to structure-gas chromatographic retention index relationships. II. Cyclohexane derivatives

Abstract:

It has been found possible to correlate chromatographic retention parameters with molecular electronic structures by means of a multilinear relationship. The empirical parameters are deduced theoretically from molecular structure calculations. In this manner, the retention index can be predicted with a small error (<1%). The proposed model is supported by the results of studies on 30 cyclohexane derivatives. The theoretical methodology is briefly discussed. © 1976.

Año de publicación:

1976

Keywords:

Fuente:

scopus