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Extended Y-Rule Method for the Characterization of the Aromatic Sextets in Cata-condensed Polycyclic Aromatic Hydrocarbons

Published

Author(s)

Jorge O. Ona Ruales, Yosadara Ruiz-Morales

Abstract

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.
Citation
Journal of Physical Chemistry Letters
Volume
118

Keywords

Polycyclic Aromatic Hydrocarbons, Cata-condensed, Aromaticity, Sextets, Y-rule

Citation

Ona, J. and Ruiz-Morales, Y. (2014), 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 July 20, 2024)

Issues

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Created December 2, 2014, Updated January 27, 2020