A PREDICTION MODEL FOR THE PROPERTIES OF ALKYLSILANES BASED ON THE ADDITIVITY OF ENERGY CONTRIBUTIONS
D. Yu. Nilov, V. M. Smolyakov
Keywords: phenomenological model, additive schemes, alkylsilanes, enthalpy of formation, non-valence interactions, polygonal numbers, Pascal’s triangle
Abstract
Based on the similarity of subgraphs in the molecular graphs of a homological series of SiH4–SiC8H20 alkylsilanes a 22-constant additive scheme is obtained for the calculation of their physicochemical properties. By the example of SiH4–SiC8H20 alkylsilanes it is shown that for each alkylsilane molecule the sum of numbers of simple and complex heterochains equals a triangular number. A least squares method is applied to determine the numerical values of the parameters of the scheme for the calculation of ΔfHгаз,298 K0 for alkylsilanes (SiCnH2n+4).
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