CORRELATIONS: ALKYLSILANE PROPERTY - POLYNOMIAL COEFFICIENTS OF THE ADJACENCY MATRIX OF THE MOLECULAR GRAPH
D. Yu. Nilov, V. M. Smolyakov
Tver State University, Tver, Russia
Keywords: molecular graph, adjacency matrix A' of a heterogeneous molecular graph, eigenvalues, characteristic polynomial coefficients, additive scheme, alkylsilanes, enthalpy of formation
Abstract
Based on the characteristic polynomial coefficients (CPCs) of the adjacency matrix A' of heterogeneous molecular graphs of the molecules containing a tetravalent heteroatom >Si< (>Ge<, >Sn<), etc. in the chain, a 13-constant additive scheme for the calculation of their physicochemical properties is obtained. The structural meaning of CPCs of the adjacency matrix A' is established. By the formula obtained the formation enthalpies ΔfH0gas, 298 K of SiCnH2n+2 alkylsilanes not studied experimentally are calculated.
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