In:
Journal of Theoretical and Computational Chemistry, World Scientific Pub Co Pte Ltd, Vol. 04, No. 02 ( 2005-06), p. 461-474
Kurzfassung:
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.
Materialart:
Online-Ressource
ISSN:
0219-6336
,
1793-6888
DOI:
10.1142/S0219633605001623
Sprache:
Englisch
Verlag:
World Scientific Pub Co Pte Ltd
Publikationsdatum:
2005
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