A quantum mechanical quantitative structure–property relationship study of the melting point of a variety of organosilicons

We have developed quantitative structure–property relationship (QSPR) models that correlate the melting points of chain and cyclic silanes and siloxanes with their molecular structures. A comprehensive correlation was derived for a variety of molecules, but the quality of the comprehensive model was modest at best. This provided the impetus for the development of two additional models focused on silanes and siloxanes, respectively. Statistical analyses confirm the robustness of the refined models, and the chemical interpretation of the descriptors was consistent with effects expected for melting.

Graphical abstractFigure optionsDownload full-size imageDownload high-quality image (118 K)Download as PowerPoint slideHighlights► Development of a usable set of models for silicon melting points.