PREDICTION OF THE ENTHALPY OF FORMATION OF HALOGENATED HYDROCARBONS USING SPARC

Autor:	Lionel A. Carreira, Tad S. Whiteside
Rok vydání:	2005
Předmět:	Computational Theory and Mathematics Chemistry Computational chemistry Chemical structure Physical and Theoretical Chemistry Standard enthalpy change of formation Conjugated system Perturbation theory Standard enthalpy of formation Computer Science Applications
Zdroj:	Journal of Theoretical and Computational Chemistry. :461-474
ISSN:	1793-6888 0219-6336
DOI:	10.1142/s0219633605001623
Popis:	Standard enthalpies of formation of halogenated hydrocarbons were calculated from models developed for the computer program SPARC. SPARC uses computational algorithms based on chemical structure theory to calculate molecular properties. 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 halohydrocarbons modeled include multi-branched chains, simple conjugated rings, and aromatic compounds. SPARC calculates an RMS deviation of 5.18 kJ mol-1 for these 202 compounds.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::79fbd809d2ca6d31dc7857842e94055c https://doi.org/10.1142/s0219633605001623 Zobrazit plný text záznamu