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

Autor:	V. M. Smolyakov, D. Yu. Nilov
Rok vydání:	2013
Předmět:	chemistry.chemical_compound Chain (algebraic topology) Series (mathematics) chemistry Computational chemistry Additive function Atom Thermodynamics Molecule Molecular graph Physical and Theoretical Chemistry Energy (signal processing) Standard enthalpy of formation
Zdroj:	Russian Journal of Physical Chemistry A. 87:516-520
ISSN:	1531-863X 0036-0244
DOI:	10.1134/s0036024413030199
Popis:	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 Δf H° (g, 298 K) for alkylsilanes SiC n H2n + 4 not studied experimentally were calculated numerically by considering different approximations.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c404ddac24a7316280f9611c06c006f0 https://doi.org/10.1134/s0036024413030199 Zobrazit plný text záznamu Full text from SpringerLink