TY - JOUR
T1 - Molecular structure parameters and predictions of enthalpies of formation for catacondensed and pericondensed polycyclic aromatic hydrocarbons
AU - Herndon, William C.
AU - Ulrich Biedermann, P.
AU - Agranat, Israel
PY - 1998/10/16
Y1 - 1998/10/16
N2 - Simple procedures that combine calculated ab initio theoretical energies with empirical structural parameters to correlate experimental enthalpies of formation for polycyclic aromatic hydrocarbons are evaluated for predictive potential. The analyzed data set consists of every benzenoid PAH with an experimentally determined ΔHf°(g), i.e., nine catacondensed and three pericondensed aromatic compounds. The tested levels of theory use optimized STO-3G, 3-21G, and 6-31G * calculated HF electronic energies, and energies determined at the correlated, optimized DFT B3LYEV 6-31G and single point MP2/6-31G *//HF/6-31G * levels. The highest precision correlations of the ΔHf°(g) data combine computed electronic energies with three types of parametrized carbon structure descriptors and a CH parameter. The predictive accuracy of this protocol is assessed using a statistical cross-validation procedure.
AB - Simple procedures that combine calculated ab initio theoretical energies with empirical structural parameters to correlate experimental enthalpies of formation for polycyclic aromatic hydrocarbons are evaluated for predictive potential. The analyzed data set consists of every benzenoid PAH with an experimentally determined ΔHf°(g), i.e., nine catacondensed and three pericondensed aromatic compounds. The tested levels of theory use optimized STO-3G, 3-21G, and 6-31G * calculated HF electronic energies, and energies determined at the correlated, optimized DFT B3LYEV 6-31G and single point MP2/6-31G *//HF/6-31G * levels. The highest precision correlations of the ΔHf°(g) data combine computed electronic energies with three types of parametrized carbon structure descriptors and a CH parameter. The predictive accuracy of this protocol is assessed using a statistical cross-validation procedure.
UR - http://www.scopus.com/inward/record.url?scp=33744840348&partnerID=8YFLogxK
U2 - 10.1021/jo981280s
DO - 10.1021/jo981280s
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AN - SCOPUS:33744840348
SN - 0022-3263
VL - 63
SP - 7445
EP - 7448
JO - Journal of Organic Chemistry
JF - Journal of Organic Chemistry
IS - 21
ER -