The predictive power of the annellation theory

The case of the C 32H16benzenoid polycyclic aromatic hydrocarbons

Jorge O. Oña-Ruales, Yosadara Ruiz-Morales

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

The positions of maximum absorbance for the p and β bands of the UV-vis spectra of the benzenoid polycyclic aromatic hydrocarbons, PAHs, with molecular formula C32H16have been predicted by means of the annellation theory. In the C32H16PAH group there are 46 isomers, 39 of which have not been synthesized so far, thus their characterization and possible presence in the environment remains unknown. The methodology has been validated using literature information for 7 isomers in this PAH group. The results have been satisfactorily substantiated by means of semi-empirical calculations using the ZINDO/S approach. It has been concluded that the annellation theory is a powerful tool for the prediction of the positions of maximum absorbance of aromatic compounds with unknown UV-vis spectra. It is the first time that the UV-vis spectral information on these 39 benzenoid C32H16PAHs has been predicted.

Original languageEnglish
Pages (from-to)5212-5227
Number of pages16
JournalJournal of Physical Chemistry A
Volume118
Issue number28
DOIs
Publication statusPublished - Jul 17 2014
Externally publishedYes

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Polycyclic Aromatic Hydrocarbons
polycyclic aromatic hydrocarbons
Polycyclic aromatic hydrocarbons
Isomers
Aromatic compounds
isomers
aromatic compounds
methodology
predictions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

The predictive power of the annellation theory : The case of the C 32H16benzenoid polycyclic aromatic hydrocarbons. / Oña-Ruales, Jorge O.; Ruiz-Morales, Yosadara.

In: Journal of Physical Chemistry A, Vol. 118, No. 28, 17.07.2014, p. 5212-5227.

Research output: Contribution to journalArticle

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