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The Predictive Power of the Annellation Theory: The Case of the C32H16 Benzenoid Polycyclic Aromatic Hydrocarbons

Published

Author(s)

Jorge O. Ona Ruales, Yosadara Ruiz-Morales

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 C32H16 have been predicted by means of the annellation theory. In the C32H16 PAH 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 semiempirical 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 C32H16 PAHs has been predicted.
Citation
Journal of Physical Chemistry A
Volume
118

Keywords

Polycyclic Aromatic Hydrocarbons, Ultraviolet-Visible Spectrum, Annellation Theory, Aromaticity, ZINDO/S Calculations, C32H16 compounds

Citation

Ona, J. and Ruiz-Morales, Y. (2014), The Predictive Power of the Annellation Theory: The Case of the C32H16 Benzenoid Polycyclic Aromatic Hydrocarbons, Journal of Physical Chemistry A, [online], https://doi.org/10.1021/jp504257k (Accessed April 16, 2024)
Created June 20, 2014, Updated November 10, 2018