title: A quantum mechanical quantitative structure-property relationship study of the melting point of a variety of organosilicons.
abstract: 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.
authors.affiliation: University of Missouri-Kansas City, Department of Chemistry, Kansas City, MO 64110, United States.
authors.forename: Yi
authors.initials: Y
authors.lastname: Liu
authors.forename: Andrew J
authors.initials: AJ
authors.lastname: Holder
mesh_terms: D005615:Freezing; D008956:Models, Chemical; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D011789:Quantum Theory; D012821:Silanes / Q000737:chemistry*; D012833:Siloxanes / Q000737:chemistry*; D044366:Transition Temperature
chemical_list: D012821:Silanes; D012833:Siloxanes