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

Jorge Ona Ruales, Yosadara Ruiz-Morales

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Pages (from-to)1134-1147
Number of pages14
JournalApplied Spectroscopy
Volume71
Issue number6
DOIs
Publication statusPublished - Jun 1 2017

Fingerprint

Polycyclic Aromatic Hydrocarbons
polycyclic aromatic hydrocarbons
Polycyclic aromatic hydrocarbons
Absorption spectra
Derivatives
absorption spectra
predictions
Heterocyclic Compounds
heterocyclic compounds
rings
spectral bands
reactivity
fluoranthene
aceanthrylene
acephenanthrylene

Keywords

  • annellation theory
  • CH fluoranthene derivatives
  • Polycyclic aromatic hydrocarbons
  • ultraviolet–visible absorption spectrum
  • ZINDO/S semi-empirical calculations

ASJC Scopus subject areas

  • Instrumentation
  • Spectroscopy

Cite this

Prediction of the Ultraviolet–Visible Absorption Spectra of Polycyclic Aromatic Hydrocarbons (Dibenzo and Naphtho) Derivatives of Fluoranthene. / Ona Ruales, Jorge; Ruiz-Morales, Yosadara.

In: Applied Spectroscopy, Vol. 71, No. 6, 01.06.2017, p. 1134-1147.

Research output: Contribution to journalArticle

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