PREDICTION OF THE ENTHALPY OF FORMATION OF HYDROCARBONS USING SPARC-Reference-Cited by-同舟云学术

PREDICTION OF THE ENTHALPY OF FORMATION OF HYDROCARBONS USING SPARC

Published:2004-09 Issue:03 Volume:03 Page:451-469
ISSN:0219-6336
Container-title:Journal of Theoretical and Computational Chemistry
language:en
Short-container-title:J. Theor. Comput. Chem.

Author:

WHITESIDE TAD S.¹,CARREIRA LIONEL A.¹

Affiliation:

1. Chemistry Department, University of Georgia, Athens, Georgia 30602, USA

Abstract

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.

Publisher

World Scientific Pub Co Pte Lt

Subject

Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0219633604001136

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