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Generalized Polansky Index as an Aromaticity Measure in Polycyclic Aromatic Hydrocarbons

Patrick Bultinck
Robert Ponec
Ana Gallegos
Stijn Fias
Sofie Van Damme
Ramon Carbó-Dorcaa

Puni tekst: engleski, pdf (156 KB) str. 363-371 preuzimanja: 871* citiraj
APA 6th Edition
Bultinck, P., Ponec, R., Gallegos, A., Fias, S., Van Damme, S. i Carbó-Dorcaa, R. (2006). Generalized Polansky Index as an Aromaticity Measure in Polycyclic Aromatic Hydrocarbons. Croatica Chemica Acta, 79 (3), 363-371. Preuzeto s https://hrcak.srce.hr/5628
MLA 8th Edition
Bultinck, Patrick, et al. "Generalized Polansky Index as an Aromaticity Measure in Polycyclic Aromatic Hydrocarbons." Croatica Chemica Acta, vol. 79, br. 3, 2006, str. 363-371. https://hrcak.srce.hr/5628. Citirano 07.03.2021.
Chicago 17th Edition
Bultinck, Patrick, Robert Ponec, Ana Gallegos, Stijn Fias, Sofie Van Damme i Ramon Carbó-Dorcaa. "Generalized Polansky Index as an Aromaticity Measure in Polycyclic Aromatic Hydrocarbons." Croatica Chemica Acta 79, br. 3 (2006): 363-371. https://hrcak.srce.hr/5628
Harvard
Bultinck, P., et al. (2006). 'Generalized Polansky Index as an Aromaticity Measure in Polycyclic Aromatic Hydrocarbons', Croatica Chemica Acta, 79(3), str. 363-371. Preuzeto s: https://hrcak.srce.hr/5628 (Datum pristupa: 07.03.2021.)
Vancouver
Bultinck P, Ponec R, Gallegos A, Fias S, Van Damme S, Carbó-Dorcaa R. Generalized Polansky Index as an Aromaticity Measure in Polycyclic Aromatic Hydrocarbons. Croatica Chemica Acta [Internet]. 2006 [pristupljeno 07.03.2021.];79(3):363-371. Dostupno na: https://hrcak.srce.hr/5628
IEEE
P. Bultinck, R. Ponec, A. Gallegos, S. Fias, S. Van Damme i R. Carbó-Dorcaa, "Generalized Polansky Index as an Aromaticity Measure in Polycyclic Aromatic Hydrocarbons", Croatica Chemica Acta, vol.79, br. 3, str. 363-371, 2006. [Online]. Dostupno na: https://hrcak.srce.hr/5628. [Citirano: 07.03.2021.]

Sažetak
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 Hückel 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.

Ključne riječi
Polansky; NOEL; quantum similarity; aromaticity

Hrčak ID: 5628

URI
https://hrcak.srce.hr/5628

Posjeta: 1.185 *