The use of linear correlations, between sulphur–nitrogen bond distances and bond angles at NSN and SNS, in the prediction of minimum strain geometries of some sulphur–nitrogen species

Abstract

Linear correlations are described between bond angle (at sulphur or nitrogen) and sulphur–nitrogen bond distance for unstrained sulphur–nitrogen compounds. A linear-regression method is presented which allows for scatter of both the true values of the points around the line and also the experimental (X-ray) errors in the determination of the bond distances and angles. The linear correlations and statistical treatment are useful to reveal molecular distortions, e.g. those due to secondary interactions, to rationalise the geometries of SN species and, in conjunction with a vibrational wavelength–distance correlation, to deduce approximate bond distances and angles (∠NSN or ∠SNS) from i.r. and Raman data.