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Statements

Subject Item
n2:RIV%2F67985858%3A_____%2F06%3A00055257%21RIV07-AV0-67985858
rdf:type
skos:Concept n14:Vysledek
dcterms:description
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. 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. 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.
dcterms:title
Generalized Polansky Index as an Aromacity Measure in Polycyclic Aromatic Hydrocarbons Zobecněný Polanského index jako míra aromaticity v polycyklických aromatických uhlovodících Generalized Polansky Index as an Aromacity Measure in Polycyclic Aromatic Hydrocarbons
skos:prefLabel
Generalized Polansky Index as an Aromacity Measure in Polycyclic Aromatic Hydrocarbons Generalized Polansky Index as an Aromacity Measure in Polycyclic Aromatic Hydrocarbons Zobecněný Polanského index jako míra aromaticity v polycyklických aromatických uhlovodících
skos:notation
RIV/67985858:_____/06:00055257!RIV07-AV0-67985858
n3:strany
363;371
n3:aktivita
n4:P n4:Z
n3:aktivity
P(IAA4072403), Z(AV0Z40720504)
n3:cisloPeriodika
3
n3:dodaniDat
n9:2007
n3:domaciTvurceVysledku
n17:9028404
n3:druhVysledku
n5:J
n3:duvernostUdaju
n12:S
n3:entitaPredkladatele
n16:predkladatel
n3:idSjednocenehoVysledku
476800
n3:idVysledku
RIV/67985858:_____/06:00055257
n3:jazykVysledku
n18:eng
n3:klicovaSlova
polansky index; quantum similarity; aromaticity
n3:klicoveSlovo
n6:quantum%20similarity n6:polansky%20index n6:aromaticity
n3:kodStatuVydavatele
HR - Chorvatská republika
n3:kontrolniKodProRIV
[11817FBD4A75]
n3:nazevZdroje
Croatica Chemica Acta
n3:obor
n11:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
6
n3:projekt
n15:IAA4072403
n3:rokUplatneniVysledku
n9:2006
n3:svazekPeriodika
79
n3:tvurceVysledku
Ponec, Robert Bultinck, P. Carbó-Dorca, R. Gallegos, A. Van Damme, S. Fias, S.
n3:zamer
n10:AV0Z40720504
s:issn
0011-1643
s:numberOfPages
9