The Predictive Power of the Annellation Theory: The Case of the C26H16 Cata-Condensed Benzenoid Polycyclic Aromatic Hydrocarbons
Jorge O. Ona Ruales, Ruiz-Morales Yosadara
The Annellation Theory was applied for the establishment of the locations of maximum absorbance for the p and β bands in the UV-Vis spectra of 8 benzenoid cata-condensed polycyclic aromatic hydrocarbons, PAHs, with molecular formula C26H16 and no available syntheses procedures. In this group of 8 isomers, there are 7 compounds with potential carcinogenic properties due to geometrical constraints. The methodology was validated using information for the remaining 29 isomers with UV-Vis spectra available. The results satisfactorily agree with the results from semi-empirical calculations using the ZINDO/S approach. The locations of maximum absorbance for the p and β bands in the UV-Vis spectra of the 8 C26H16 cata-condensed isomers dibenzo[c,m]tetraphene, naphtho[1,2-c]chrysene, dibenzo[c,f]tetraphene, benzo[f]picene, naphtho[2,1-a]tetraphene, naphtho[2,1-]tetraphene, dibenzo[c,l]chrysene, naphtho[1,2-a]tetraphene were established for the first time.
and Yosadara, R.
The Predictive Power of the Annellation Theory: The Case of the C26H16 Cata-Condensed Benzenoid Polycyclic Aromatic Hydrocarbons, Journal of Physical Chemistry A, [online], https://doi.org/10.1021/acs.jpca.5b07681
(Accessed June 9, 2023)