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, nonvalence interactions, polygonal numbers, Pascal’s triangle
Abstract
Based on the similarity of subgraphs in the molecular graphs of a homological series of SiH_{4}–SiC_{8}H_{20} alkylsilanes a 22constant additive scheme is obtained for the calculation of their physicochemical properties. By the example of SiH_{4}–SiC_{8}H_{20} 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 Δ_{f}H_{газ,298 K}^{0} for alkylsilanes (SiC_{n}H_{2n+4}).
