## Files in this item

FilesDescriptionFormat

application/vnd.openxmlformats-officedocument.presentationml.presentation

827952.pptx (2MB)
PresentationMicrosoft PowerPoint 2007

application/pdf

2256.pdf (16kB)
AbstractPDF

## 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 Subject(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. Issue Date: 6/21/2017 Publisher: International Symposium on Molecular Spectroscopy Citation Info: APS Genre: CONFERENCE PAPER/PRESENTATION Type: Text Language: English URI: http://hdl.handle.net/2142/97179 DOI: 10.15278/isms.2017.WI03 Date Available in IDEALS: 2017-07-272018-01-29
﻿