About: DFT and TD DFT study of isomeric linear benzodifuranones, benzodipyrrolinones and their homologues

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Ground state energy and geometry of till unknown 24 mutually isomeric and pi-isoelectronic linear polyacenes with two furanone or pyrrolinone rings as the end groups were investigated by density functional theory (DFT). Their 16 symmetrical diphenyl derivatives, among which two were synthesized, were studied, too. Vertical excitation energies were computed by time dependent (TD) DFT and semiempirical ZINDO methods. No tendency to perimeter carbon?carbon bond unification was found, the central hydrocarbon moiety is of quinodimethane character. Both methods predict the similar energies of the lowest allowed spectral transition and its dependence on a size of a conjugated system, but strikingly differ in a prediction of the energies of symmetry forbidden transitions. The comparison with experimental room and low temperature absorption spectra favours the TD DFT results to the ZINDO ones. Ground state energy and geometry of till unknown 24 mutually isomeric and pi-isoelectronic linear polyacenes with two furanone or pyrrolinone rings as the end groups were investigated by density functional theory (DFT). Their 16 symmetrical diphenyl derivatives, among which two were synthesized, were studied, too. Vertical excitation energies were computed by time dependent (TD) DFT and semiempirical ZINDO methods. No tendency to perimeter carbon?carbon bond unification was found, the central hydrocarbon moiety is of quinodimethane character. Both methods predict the similar energies of the lowest allowed spectral transition and its dependence on a size of a conjugated system, but strikingly differ in a prediction of the energies of symmetry forbidden transitions. The comparison with experimental room and low temperature absorption spectra favours the TD DFT results to the ZINDO ones. (en)
Title	DFT and TD DFT study of isomeric linear benzodifuranones, benzodipyrrolinones and their homologues DFT and TD DFT study of isomeric linear benzodifuranones, benzodipyrrolinones and their homologues (en)
skos:prefLabel	DFT and TD DFT study of isomeric linear benzodifuranones, benzodipyrrolinones and their homologues DFT and TD DFT study of isomeric linear benzodifuranones, benzodipyrrolinones and their homologues (en)
skos:notation	RIV/00216275:25310/09:00008370!RIV10-MSM-25310___
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(2A-1TP1/041), Z(MSM0021627501)
http://linked.open...iv/cisloPeriodika	1-3
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Hrdina, Radim
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	Univerzita Pardubice / Fakulta chemicko-technologická
http://linked.open...dnocenehoVysledku	310128
http://linked.open...ai/riv/idVysledku	RIV/00216275:25310/09:00008370
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Benzodifuranones; Benzodipyrrolinones; Density functional theory (en)
http://linked.open.../riv/klicoveSlovo	Benzodifuranones Benzodipyrrolinones Density functional theory
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[6573CF041CF7]
http://linked.open...i/riv/nazevZdroje	Journal of Molecular Structure
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	*Advanced Organic Pigments
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	935
http://linked.open...iv/tvurceVysledku	Hrdina, Radim Luňák, Stanislav Vyňuchal, Jan
http://linked.open...n/vavai/riv/zamer	Aimed preparation of special compounds and materials and investigation of their physical and chemical properties and supramolecular structures
issn	0022-2860
number of pages	10 (xsd:int)
http://localhost/t...ganizacniJednotka	25310
is http://linked.open...avai/riv/vysledek of	DFT and TD DFT study of isomeric linear benzodifuranones, benzodipyrrolinones and their homologues DFT and TD DFT study of isomeric linear benzodifuranones, benzodipyrrolinones and their homologues DFT and TD DFT study of isomeric linear benzodifuranones, benzodipyrrolinones and their homologues DFT and TD DFT study of isomeric linear benzodifuranones, benzodipyrrolinones and their homologues

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