Prediction of 13C NMR Chemical Shift Sum Using Topological Indices: Role of Recently Introduced Balaban F and G Indices
Present paper deals with the examination of Balaban F and G indices for estimating 13C NMR chemical shift sums of alkanes. Set of 66 alkanes were used for this purpose, which have been divided into training set (50 compounds) and test set (16 compounds). The results have shown that Balaban G Index along with connectivity indices yields the best model. The model is analyzed for the defect due to colinearity using Ridge parameters. The most appropriate model is a three-parametric model found containing \(^{1}\chi\), \(^{2}\chi\), and G as correlating parameters. The results have been critically examined based on variety of statistical parameters.
13c nmr balaban f and g indices alkanes css connectivity index szeged index padmakarivan index regression analysis ridge statistics