Abstract
The location, number, and migrating behavior of the sextets in the catacondensed 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. (Figure Presented).
| Original language | English |
|---|---|
| Pages (from-to) | 12262-12273 |
| Number of pages | 12 |
| Journal | Journal of Physical Chemistry A |
| Volume | 118 |
| Issue number | 51 |
| DOIs | |
| Publication status | Published - Dec 26 2014 |
| Externally published | Yes |
Fingerprint
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
Cite this
Extended Y-rule method for the characterization of the aromatic sextets in cata-condensed polycyclic aromatic hydrocarbons. / Oña-Ruales, Jorge O.; Ruiz-Morales, Yosadara.
In: Journal of Physical Chemistry A, Vol. 118, No. 51, 26.12.2014, p. 12262-12273.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Extended Y-rule method for the characterization of the aromatic sextets in cata-condensed polycyclic aromatic hydrocarbons
AU - Oña-Ruales, Jorge O.
AU - Ruiz-Morales, Yosadara
PY - 2014/12/26
Y1 - 2014/12/26
N2 - The location, number, and migrating behavior of the sextets in the catacondensed 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. (Figure Presented).
AB - The location, number, and migrating behavior of the sextets in the catacondensed 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. (Figure Presented).
UR - http://www.scopus.com/inward/record.url?scp=84919908666&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84919908666&partnerID=8YFLogxK
U2 - 10.1021/jp510180j
DO - 10.1021/jp510180j
M3 - Article
VL - 118
SP - 12262
EP - 12273
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 51
ER -