Oña-Ruales Jorge O, Ruiz-Morales Yosadara
National Institute of Standards and Technology, NIST , Gaithersburg, Maryland 20899, United States.
J Phys Chem A. 2014 Dec 26;118(51):12262-73. doi: 10.1021/jp510180j. Epub 2014 Dec 12.
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 proposed topological methodology called the extended Y-rule. The precursor of this rule is the well-known Y-rule method for determining sextets in peri-condensed polycyclic aromatic hydrocarbons. The new methodology has been successfully validated by means of literature information and by theoretical nucleus independent chemical shift (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, easy to apply, has been proposed to obtain the sextets arrangement and behavior in the group of cata-condensed benzenoid polycyclic aromatic hydrocarbons.
通过一种新提出的称为扩展Y规则的拓扑方法，已确定了具有可用湾区的邻位稠合苯型多环芳烃中六隅体的位置、数量和迁移行为。该规则的前身是用于确定迫位稠合多环芳烃中六隅体的著名Y规则方法。新方法已通过文献信息和理论上的核独立化学位移（NICS）计算成功验证。尽管此处分析的多环芳烃家族包括C14H10、C18H12、C22H14和C26H16异构体，但该程序实际上可扩展到C(10 + 4x)H(8 + 2x)家族，其中x = 1, ..., ∞。这是首次提出一种简单易行的程序来获得邻位稠合苯型多环芳烃组中六隅体的排列和行为。
