PREDICTION OF THE ENTHALPY OF FORMATION OF HYDROCARBONS USING SPARC

Autor:	Tad S. Whiteside, Lionel A. Carreira
Rok vydání:	2004
Předmět:	chemistry.chemical_classification Hydrocarbon Computational Theory and Mathematics chemistry Chemical structure Physical chemistry Physical and Theoretical Chemistry Perturbation theory Standard enthalpy change of formation Standard enthalpy of formation Computer Science Applications
Zdroj:	Journal of Theoretical and Computational Chemistry. :451-469
ISSN:	1793-6888 0219-6336
DOI:	10.1142/s0219633604001136
Popis:	Standard enthalpies of formation (ΔHf) were calculated with models developed using the computer program SPARC. SPARC uses computational algorithms based on chemical structure theory to calculate the ΔHf. Molecular structures are broken into simple functional units (reactophores) with intrinsic properties. Each reactophore is analyzed and the effects of appended molecular structures are quantified through perturbation theory. The ΔHf models have been developed using all known data for saturated and unsaturated hydrocarbons. The structures of these compounds vary from chains to conjugated rings to poly-benzoic aromatic hydrocarbons. The SPARC calculated RMS deviation of these 587 compounds is 4.50 kJ mol-1.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::0bc49f6dac8f29d867540847e0db0a98 https://doi.org/10.1142/s0219633604001136 Zobrazit plný text záznamu