Design of a QSRR-E index with high molecular information content to differenciate cis and trans alquenes.

Abstract

Using QSRR modelling, an E index was designed based on the H. P. Schultz MTI index. The E index is a molecular descriptor consisting of a vector and adjacent and distant matrices. Linear regressions were obtained by means of a QSRR-GLC study of a set of 11 cis and 11 trans alquenes characterized by the E-cis, E-trans indices. The correlation indices (r) were 0.97495 and 0.95767 respectively. It was demonstrated that in the linear regressions above, a smaller r was obtained, when the E index was replaced by the refractive molar index taken as reference (IRM). The discrimination E values for cis and trans alquenes were obtained by multiplying by (-1) the distance matrix diagonal elements, corresponding to the carbon atoms that support the pi bonds in cis alquenes.