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Prediction of the Ultraviolet–Visible Absorption Spectra of Polycyclic Aromatic Hydrocarbons (Dibenzo and Naphtho) Derivatives of Fluoranthene



Jorge O. Ona Ruales, Yosadara Ruiz-Morales


The annellation theory method has been used to predict the locations of maximum absorbance (LMA) of the ultraviolet–visible (UV-Vis) spectral bands in the group of polycyclic aromatic hydrocarbons (PAHs) C24H14 (dibenzo and naphtho)derivatives of fluoranthene (DBNFl). In this group of 21 PAHs, ten PAHs present a sextet migration pattern with four or more benzenoid rings that is potentially related to a high molecular reactivity and high mutagenic conduct. This is the first time that the locations of maximum absorbance in the UV-Vis spectra of naphth[1,2-a]aceanthrylene, dibenz[a,l]aceanthrylene, indeno[1,2,3-de]naphthacene, naphtho[1,2-j]fluoranthene, naphth[2,1-e]acephenanthrylene, naphth[2,1-a]aceanthrylene, dibenz[a,j]aceanthrylene, naphth[1,2-e]acephenanthrylene, and naphtho[2,1-j]fluoranthene have been predicted. Also, this represents the first report about the application of the annellation theory for the calculation of the locations of maximum absorbance in the UV-Vis spectra of PAHs with five-membered rings. Furthermore, this study constitutes the premier investigation beyond the pure benzenoid classical approach toward the establishment of a generalized annellation theory that will encompass not only homocyclic benzenoid and non-benzenoid PAHs, but also heterocyclic compounds.
Applied Spectroscopy


Polycyclic aromatic hydrocarbons, C24H14 fluoranthene derivatives, ultraviolet visible absorption spectrum, annellation theory, ZINDO/S semi-empirical calculations
Created August 3, 2016, Updated November 10, 2018