About: Proaromaticity: Organic Charge-Transfer Chromophores with Small HOMO-LUMO Gaps

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Novel donor- and/or acceptor-substituted cross-conjugated carbocycles based on quinoids or expanded quinoids, with radiaannulene perimeters, were prepared and investigated to validate proaromaticity as a concept for reducing HOMO-LUMO gaps in push-pull chromophores. Analyses of IR, 1H NMR, and UV/Vis/NIR spectra in conjunction with molecular structures determined by X-ray diffraction show that these push-pull quinoids have significant charge-separated ground states. This feature results in small optical gaps (near IR region) and diatropic magnetic environments inside the carbocycles, as suggested by nucleus-independent chemical shift (NICS) calculations. The NICS results,together with the bond-length analysis of the quinoid spacers, provide strong support that proaromaticity, that is, aromatized zwitterionic mesomeric contributions in the ground state, is effective.A push-pull tetrakis(ethynediyl)-expanded quinoid chromophore represents the first proaromatic radiaannulene. Novel donor- and/or acceptor-substituted cross-conjugated carbocycles based on quinoids or expanded quinoids, with radiaannulene perimeters, were prepared and investigated to validate proaromaticity as a concept for reducing HOMO-LUMO gaps in push-pull chromophores. Analyses of IR, 1H NMR, and UV/Vis/NIR spectra in conjunction with molecular structures determined by X-ray diffraction show that these push-pull quinoids have significant charge-separated ground states. This feature results in small optical gaps (near IR region) and diatropic magnetic environments inside the carbocycles, as suggested by nucleus-independent chemical shift (NICS) calculations. The NICS results,together with the bond-length analysis of the quinoid spacers, provide strong support that proaromaticity, that is, aromatized zwitterionic mesomeric contributions in the ground state, is effective.A push-pull tetrakis(ethynediyl)-expanded quinoid chromophore represents the first proaromatic radiaannulene. (en)
Title	Proaromaticity: Organic Charge-Transfer Chromophores with Small HOMO-LUMO Gaps Proaromaticity: Organic Charge-Transfer Chromophores with Small HOMO-LUMO Gaps (en)
skos:prefLabel	Proaromaticity: Organic Charge-Transfer Chromophores with Small HOMO-LUMO Gaps Proaromaticity: Organic Charge-Transfer Chromophores with Small HOMO-LUMO Gaps (en)
skos:notation	RIV/00216275:25310/10:39881316!RIV11-MSM-25310___
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM0021627501)
http://linked.open...iv/cisloPeriodika	31
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Bureš, Filip
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	282083
http://linked.open...ai/riv/idVysledku	RIV/00216275:25310/10:39881316
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	donor-acceptor systems; conjugation; computational chemistry; aromaticity; annulenes (en)
http://linked.open.../riv/klicoveSlovo	conjugation computational chemistry aromaticity annulenes donor-acceptor systems
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[0A58B576B953]
http://linked.open...i/riv/nazevZdroje	Chemistry - A European Journal
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	7 (xsd:int)
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	16
http://linked.open...iv/tvurceVysledku	Bureš, Filip Diederich, Francois Boudon, Corine Gisselbrecht, Jean-Paul Jarowski, Peter D. Schweizer, Bernd W. Wu, Yi-Lin
http://linked.open...ain/vavai/riv/wos	000281539500031
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	0947-6539
number of pages	14 (xsd:int)
http://localhost/t...ganizacniJednotka	25310
is http://linked.open...avai/riv/vysledek of	Proaromaticity: Organic Charge-Transfer Chromophores with Small HOMO-LUMO Gaps Proaromaticity: Organic Charge-Transfer Chromophores with Small HOMO-LUMO Gaps Proaromaticity: Organic Charge-Transfer Chromophores with Small HOMO-LUMO Gaps

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