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Generalized Polansky Index as an aromaticity measure in polycyclic aromatic hydrocarbons

(2006) CROATICA CHEMICA ACTA. 79(3). p.363-371
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Organization
Abstract
In this work, the ideas of molecular quantum similarity are used to generalize the Polansky similarity index. The newly developed index gauges the aromaticity of individual benzenoid rings in polyaromatic hydrocarbons by its similarity to benzene beyond the scope of simple Huckel theory on which it was originally based. The reported generalization allows the new index to be calculated at a realistic contemporary ab initio level of theory, opening the possibility of its use as a new measure of aromaticity. As will be shown, the new index correlates very well not only with the original Polansky index but also with the Generalized Population Analysis based multicenter index.
Keywords
DENSITY, CHARGE, MOLECULAR SIMILARITY, QUANTITATIVE CONCEPT, POPULATION ANALYSIS, NOEL, quantum similarity, aromaticity, MULTICENTER BOND INDEXES, ELECTRONIC-STRUCTURE CALCULATIONS, Polansky

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Citation

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Chicago
Bultinck, Patrick, Robert Ponec, Ana Gallegos, Stijn Fias, Sofie Van Damme, and Ramon Carbo-Dorca Carre. 2006. “Generalized Polansky Index as an Aromaticity Measure in Polycyclic Aromatic Hydrocarbons.” Croatica Chemica Acta 79 (3): 363–371.
APA
Bultinck, P., Ponec, R., Gallegos, A., Fias, S., Van Damme, S., & Carbo-Dorca Carre, R. (2006). Generalized Polansky Index as an aromaticity measure in polycyclic aromatic hydrocarbons. CROATICA CHEMICA ACTA, 79(3), 363–371. Presented at the 19th Dubrovnik international course and conference on the Interfaces Among Mathematics, Chemistry and Computer Sciences (MATH/CHEM/COMP 2005).
Vancouver
1.
Bultinck P, Ponec R, Gallegos A, Fias S, Van Damme S, Carbo-Dorca Carre R. Generalized Polansky Index as an aromaticity measure in polycyclic aromatic hydrocarbons. CROATICA CHEMICA ACTA. 2006;79(3):363–71.
MLA
Bultinck, Patrick, Robert Ponec, Ana Gallegos, et al. “Generalized Polansky Index as an Aromaticity Measure in Polycyclic Aromatic Hydrocarbons.” CROATICA CHEMICA ACTA 79.3 (2006): 363–371. Print.
@article{353242,
  abstract     = {In this work, the ideas of molecular quantum similarity are used to generalize the Polansky similarity index. The newly developed index gauges the aromaticity of individual benzenoid rings in polyaromatic hydrocarbons by its similarity to benzene beyond the scope of simple Huckel theory on which it was originally based. The reported generalization allows the new index to be calculated at a realistic contemporary ab initio level of theory, opening the possibility of its use as a new measure of aromaticity. As will be shown, the new index correlates very well not only with the original Polansky index but also with the Generalized Population Analysis based multicenter index.},
  author       = {Bultinck, Patrick and Ponec, Robert and Gallegos, Ana and Fias, Stijn and Van Damme, Sofie and Carbo-Dorca Carre, Ramon},
  issn         = {0011-1643},
  journal      = {CROATICA CHEMICA ACTA},
  language     = {eng},
  location     = {Dubrovnik, Croatia},
  number       = {3},
  pages        = {363--371},
  title        = {Generalized Polansky Index as an aromaticity measure in polycyclic aromatic hydrocarbons},
  url          = {http://hrcak.srce.hr/index.php?show=clanak\&id\_clanak\_jezik=8774},
  volume       = {79},
  year         = {2006},
}

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