About: Aromaticity in Linear Polyacenes: Generalize Population Analysis and Molecular Quantum Similarity Approach.

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	V rámci prvního je aromaticita charakterizována hodnotami tzv. šesti-centrického vazebného indexu SCI vypočteného pomocí zobecněné populační analysy. V druhém přístupu jsou pro charakterizaci aromaticity využívány tzv. indexy molekulární podobnosti. Oba přístupy poskytují konsistentní popis a předpovídají pokles aromaticity při přechodu od vnějších k vnitřním kruhům. (cs) The relative aromaticity of benzenoid rings in the linear polyacenes was investigated using two novel aromaticity approaches. According to the first, the aromaticity of individual benzene rings is gauged by the values of six-center bond indices (SCI) calculated withing the so-called generalized population analysis (GPA). In the second approach the same goal was addressed using the theory of Molecular Quantum Similarity (MQS). Both approaches are found to correlate very well and both point toward decreasing aromaticity on going from outer to innter rings in linear polyacenes. The relative aromaticity of benzenoid rings in the linear polyacenes was investigated using two novel aromaticity approaches. According to the first, the aromaticity of individual benzene rings is gauged by the values of six-center bond indices (SCI) calculated withing the so-called generalized population analysis (GPA). In the second approach the same goal was addressed using the theory of Molecular Quantum Similarity (MQS). Both approaches are found to correlate very well and both point toward decreasing aromaticity on going from outer to innter rings in linear polyacenes. (en)
Title	Aromaticity in Linear Polyacenes: Generalize Population Analysis and Molecular Quantum Similarity Approach. Aromaticity in Linear Polyacenes: Generalize Population Analysis and Molecular Quantum Similarity Approach. (en) Relativní aromaticita benzenoidních kruhů v lineárních polyacenech byla studována pomocí dvou nových přístupů. (cs)
skos:prefLabel	Aromaticity in Linear Polyacenes: Generalize Population Analysis and Molecular Quantum Similarity Approach. Aromaticity in Linear Polyacenes: Generalize Population Analysis and Molecular Quantum Similarity Approach. (en) Relativní aromaticita benzenoidních kruhů v lineárních polyacenech byla studována pomocí dvou nových přístupů. (cs)
skos:notation	RIV/67985858:_____/07:00081908!RIV07-AV0-67985858
http://linked.open.../vavai/riv/strany	152;160
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(IAA4072403), Z(AV0Z40720504)
http://linked.open...iv/cisloPeriodika	1
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	410731
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/07:00081908
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	polyacenes; aromaticity; density function (en)
http://linked.open.../riv/klicoveSlovo	density function aromaticity polyacenes
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[C88CA7504099]
http://linked.open...i/riv/nazevZdroje	Journal of Computational Chemistry
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Chemical structures from the analysis of pair density and related quantities
http://linked.open...UplatneniVysledku	2007
http://linked.open...v/svazekPeriodika	28
http://linked.open...iv/tvurceVysledku	Ponec, Robert Bultinck, P. Carbó-Dorca, R.
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	0192-8651
number of pages	9 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Aromaticity in Linear Polyacenes: Generalize Population Analysis and Molecular Quantum Similarity Approach. Aromaticity in Linear Polyacenes: Generalize Population Analysis and Molecular Quantum Similarity Approach. Aromaticity in Linear Polyacenes: Generalize Population Analysis and Molecular Quantum Similarity Approach.

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