Files in this item

FilesDescriptionFormat

application/pdf

application/pdf2256.pdf (16kB)
(no description provided)PDF

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:2017-07-27


This item appears in the following Collection(s)

Item Statistics