About: Generalized Polansky Index as an Aromacity Measure in Polycyclic Aromatic Hydrocarbons

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Teorie kvantové molekulární podobnosti je užita k zobecnění Polanského indexu podobnosti za rámec Huckelovy teorie. Popsané zobecnění dovoluje vypočítat nový index na realistické ab-initio úrovni, což otvírá možnost jeho využití jako nové míry aromaticity. Je ukázáno, že nový index velice dobře koreluje nejen s původním Polanského indexem, ale také s indexem SCI zavedeným v rámci zobecněné populační analýzy. (cs) 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 introduced. The reported generalization allows the new index to be calculated at realistic contemporary ab-initio level of the 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 SCI index. 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 introduced. The reported generalization allows the new index to be calculated at realistic contemporary ab-initio level of the 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 SCI index. (en)
Title	Generalized Polansky Index as an Aromacity Measure in Polycyclic Aromatic Hydrocarbons Zobecněný Polanského index jako míra aromaticity v polycyklických aromatických uhlovodících (cs) Generalized Polansky Index as an Aromacity Measure in Polycyclic Aromatic Hydrocarbons (en)
skos:prefLabel	Generalized Polansky Index as an Aromacity Measure in Polycyclic Aromatic Hydrocarbons Zobecněný Polanského index jako míra aromaticity v polycyklických aromatických uhlovodících (cs) Generalized Polansky Index as an Aromacity Measure in Polycyclic Aromatic Hydrocarbons (en)
skos:notation	RIV/67985858:_____/06:00055257!RIV07-AV0-67985858
http://linked.open.../vavai/riv/strany	363;371
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(IAA4072403), Z(AV0Z40720504)
http://linked.open...iv/cisloPeriodika	3
http://linked.open...vai/riv/dodaniDat	2007
http://linked.open...aciTvurceVysledku	Ponec, Robert
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav chemických procesů AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	476800
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/06:00055257
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	polansky index; quantum similarity; aromaticity (en)
http://linked.open.../riv/klicoveSlovo	polansky index quantum similarity aromaticity
http://linked.open...odStatuVydavatele	HR - Chorvatská republika
http://linked.open...ontrolniKodProRIV	[11817FBD4A75]
http://linked.open...i/riv/nazevZdroje	Croatica Chemica Acta
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...vavai/riv/projekt	Chemical structures from the analysis of pair density and related quantities
http://linked.open...UplatneniVysledku	2006
http://linked.open...v/svazekPeriodika	79
http://linked.open...iv/tvurceVysledku	Ponec, Robert Bultinck, P. Fias, S. Van Damme, S. Carbó-Dorca, R. Gallegos, A.
http://linked.open...n/vavai/riv/zamer	Investigation of multiphase reacting systems for the design of processes important in synthesis and preparation of novel materials, in energy production and in environmental protection
issn	0011-1643
number of pages	9 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Generalized Polansky Index as an Aromacity Measure in Polycyclic Aromatic Hydrocarbons Generalized Polansky Index as an Aromacity Measure in Polycyclic Aromatic Hydrocarbons

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