A graphic model for calculating the properties of alkylsilanes, based on the additivity of energy contributions

作者：Nilov D Yu^*; Smolyakov V M

来源：Russian Journal of Physical Chemistry, 2013, 87(3): 516-520.

DOI：10.1134/S0036024413030199

• additive schemes
• alkylsilanes
• enthalpy of formation
• pair and multiple nonvalence interactions
• molecular graph
• subgraphs

A 18-constant additive scheme for calculating the physicochemical properties of alkylsilanes is obtained, based on the transferability of subgraphs in molecular graphs of the homologic SiC (n) H2n + 4 series of alkylsilanes. The model considers multiple nonvalence interactions through no more than one atom and pair nonvalence interactions through no more than three skeletal atoms along a molecular chain. A linear dependence is established within the classification of the structural elements in a molecule. The enthalpies of formation Delta(f) HA degrees (g, 298 K) for alkylsilanes SiC (n) H2n + 4 not studied experimentally were calculated numerically by considering different approximations.

• 出版日期2013-3