Oña-Ruales Jorge O, Ruiz-Morales Yosadara
National Institute of Standards and Technology, NIST , Gaithersburg, Maryland 20899, United States.
J Phys Chem A. 2014 Jul 17;118(28):5212-27. doi: 10.1021/jp504257k. Epub 2014 Jul 2.
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 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 C32H16 PAHs has been predicted.
