Theoretical calculation of the UV-Vis spectral band locations of PAHs with unknown syntheses procedures and prospective carcinogenic activity
Ona-Ruales, Jorge Oswaldo
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https://hdl.handle.net/2142/97179
Description
Title
Theoretical calculation of the UV-Vis spectral band locations of PAHs with unknown syntheses procedures and prospective carcinogenic activity
Author(s)
Ona-Ruales, Jorge Oswaldo
Contributor(s)
Ruiz-Morales, Yosadara
Issue Date
2017-06-21
Keyword(s)
Theory and computation
Abstract
Annellation Theory and ZINDO/S semiempirical calculations have been used for the calculation of the locations of maximum absorbance (LMA) of the Ultraviolet-Visible (UV-Vis) of 31 C$_{34}$H$_{16}$ PAHs (molecular mass 424 Da) with unknown protocols of synthesis. The presence of benzo[a]pyrene bay-like regions and dibenzo[a,l]pyrene fjord-like regions in several of the structures that could be linked to an enhancement of the biological behavior and carcinogenic activity stresses the importance of C$_{34}$H$_{16}$ PAHs in fields like molecular biology and cancer research. In addition, the occurrence of large PAHs in oil asphaltenes exemplifies the importance of these calculations for the characterization of complex systems. The C$_{34}$H$_{16}$ PAH group is the largest molecular mass group of organic compounds analyzed so far following the Annellation Theory and ZINDO/S methodology. Future analysis using the same approach will provide evidence regarding the LMA of other high molecular mass PAHs.
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