Molecular structure parameters and predictions of enthalpies of formation for catacondensed and pericondensed polycyclic aromatic hydrocarbons

William C. Herndon*, P. Ulrich Biedermann, Israel Agranat

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

20 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)7445-7448
Number of pages4
JournalJournal of Organic Chemistry
Volume63
Issue number21
DOIs
StatePublished - 16 Oct 1998

Fingerprint

Dive into the research topics of 'Molecular structure parameters and predictions of enthalpies of formation for catacondensed and pericondensed polycyclic aromatic hydrocarbons'. Together they form a unique fingerprint.

Cite this