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Original scientific paper
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
| Fulltext: english, pdf (156 KB) | pages 363-371 | cite | |
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APA 6th Edition Bultinck, P., Ponec, R., Gallegos, A., Fias, S., Van Damme, S. & Carbó-Dorcaa, R. (2006). Generalized Polansky Index as an Aromaticity Measure in Polycyclic Aromatic Hydrocarbons. Croatica Chemica Acta, 79 (3), 363-371. Retrieved from 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, no. 3, 2006, pp. 363-371. https://hrcak.srce.hr/5628. Accessed 19 Apr. 2021. Chicago 17th Edition Bultinck, Patrick, Robert Ponec, Ana Gallegos, Stijn Fias, Sofie Van Damme and Ramon Carbó-Dorcaa. "Generalized Polansky Index as an Aromaticity Measure in Polycyclic Aromatic Hydrocarbons." Croatica Chemica Acta 79, no. 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), pp. 363-371. Available at: https://hrcak.srce.hr/5628 (Accessed 19 April 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 [cited 2021 April 19];79(3):363-371. Available from: https://hrcak.srce.hr/5628 IEEE P. Bultinck, R. Ponec, A. Gallegos, S. Fias, S. Van Damme and R. Carbó-Dorcaa, "Generalized Polansky Index as an Aromaticity Measure in Polycyclic Aromatic Hydrocarbons", Croatica Chemica Acta, vol.79, no. 3, pp. 363-371, 2006. [Online]. Available: https://hrcak.srce.hr/5628. [Accessed: 19 April 2021] |
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Abstracts
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.
Keywords
Polansky; NOEL; quantum similarity; aromaticity
Hrčak ID: 5628
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