Extended Y-Rule Method for the Characterization of the Aromatic Sextets in Cata-condensed Polycyclic Aromatic Hydrocarbons
Jorge O. Ona Ruales, Yosadara Ruiz-Morales
The location, number, and migrating behavior of the sextets in the cata-condensed benzenoid polycyclic aromatic hydrocarbons with available bay regions have been determined by a new methodology called the extended Y-rule. The precursor of this rule is the well-known method for determining sextets in peri-condensed polycyclic aromatic hydrocarbons known as the Y-rule. The new methodology has been successfuly validated by means of literature information and by theoretical NICS calculations. Even though the families of polycyclic aromatic hydrocarbons analyzed here comprise the C14H10, C18H12, C22H14, and C26H16 isomers, the procedure can practically be extended to the families C(10+4x)H(8+2x), where x=1, , ∞. It is the first time that a straightforward procedure has been proposed to obtain the sextets arrangement and behavior in the group of cata-condensed polycyclic aromatic hydrocarbons.
and Ruiz-Morales, Y.
Extended Y-Rule Method for the Characterization of the Aromatic Sextets in Cata-condensed Polycyclic Aromatic Hydrocarbons, Journal of Physical Chemistry Letters, [online], https://doi.org/10.1021/jp510180j
(Accessed June 8, 2023)