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

被引:6
|
作者
Ona-Ruales, Jorge O. [1 ]
Ruiz-Morales, Yosadara [2 ]
机构
[1] NIST, 100 Bur Dr,Mail Stop 8390, Gaithersburg, MD 20899 USA
[2] Inst Mexicano Petr, Mexico City, DF, Mexico
关键词
Polycyclic aromatic hydrocarbons; C24H14 fluoranthene derivatives; ultraviolet-visible absorption spectrum; annellation theory; ZINDO; S semi-empirical calculations; MOLECULAR-ORBITAL CALCULATIONS; ANNELLATION THEORY; ASPHALTENES; TRIPLET; STATES; POWER; PAHS;
D O I
10.1177/0003702816667517
中图分类号
TH7 [仪器、仪表];
学科分类号
0804 ; 080401 ; 081102 ;
摘要
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.
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页码:1134 / 1147
页数:14
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